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AURORAFEINCHEMIE-ZINC04000349

 MMsINC code: MMs00460587
Type: Neutral
Formula: C26H36N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CCN(CC2)c2cc(ccc2)C)C1=O
InChI:   InChI=1/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-24H,2,5,7,9-13,15-17H2,1,3H3/t21-,22-,23+,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -5.63054  SlogP: 4.43122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402745  Sterimol/B1: 3.46791  Sterimol/B2: 3.48037  Sterimol/B3: 4.06815
  Sterimol/B4: 5.76603  Sterimol/L: 21.0595 
 
 Surface and Volume Properties
  Accessible surface: 682.198  Positive charged surface: 493.245  Negative charged surface: 188.953  Volume: 419.875
  Hydrophobic surface: 579.061  Hydrophilic surface: 103.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00460588
AURORAFEINCHEMIE-ZINC04000349