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AURORAFEINCHEMIE-ZINC04000238

 MMsINC code: MMs00460502
Type: Neutral
Formula: C26H36N2O3
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CN2CCN(CC2)c2cc(ccc2)C)C1=O
InChI:   InChI=1/C26H36N2O3/c1-18-5-3-6-19(13-18)28-11-9-27(10-12-28)16-21-20-14-23-25(2,15-22(20)31-24(21)29)7-4-8-26(23)17-30-26/h3,5-6,13,20-23H,4,7-12,14-17H2,1-2H3/t20-,21-,22-,23-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -4.8021  SlogP: 3.64402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396294  Sterimol/B1: 3.52145  Sterimol/B2: 3.58222  Sterimol/B3: 4.00483
  Sterimol/B4: 5.56366  Sterimol/L: 21.0795 
 
 Surface and Volume Properties
  Accessible surface: 687.912  Positive charged surface: 487.325  Negative charged surface: 200.587  Volume: 427.125
  Hydrophobic surface: 596.516  Hydrophilic surface: 91.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00460503
AURORAFEINCHEMIE-ZINC04000238