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AURORAFEINCHEMIE-ZINC04000278

 MMsINC code: MMs00460541
Type: Neutral
Formula: C26H36N2O3
SMILES:   O1C2C(C3OC34C(C2)(CCCC4C)C)C(CN2CCN(CC2)c2cc(ccc2)C)C1=O
InChI:   InChI=1/C26H36N2O3/c1-17-6-4-8-19(14-17)28-12-10-27(11-13-28)16-20-22-21(30-24(20)29)15-25(3)9-5-7-18(2)26(25)23(22)31-26/h4,6,8,14,18,20-23H,5,7,9-13,15-16H2,1-3H3/t18-,20+,21+,22+,23+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -4.61409  SlogP: 3.64242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470799  Sterimol/B1: 3.40344  Sterimol/B2: 3.66826  Sterimol/B3: 4.15581
  Sterimol/B4: 5.59748  Sterimol/L: 21.0756 
 
 Surface and Volume Properties
  Accessible surface: 690.708  Positive charged surface: 506.531  Negative charged surface: 184.176  Volume: 425.875
  Hydrophobic surface: 596.355  Hydrophilic surface: 94.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00460542
AURORAFEINCHEMIE-ZINC04000278