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ASINEX-ZINC00880460

 MMsINC code: MMs00205674
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1cc2C=C(CN(CCO)C(=O)NC3CCCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C20H27N3O4/c1-27-17-7-8-18-14(12-17)11-15(19(25)22-18)13-23(9-10-24)20(26)21-16-5-3-2-4-6-16/h7-8,11-12,16,24H,2-6,9-10,13H2,1H3,(H,21,26)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.45156  SlogP: 2.3673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615174  Sterimol/B1: 2.8394  Sterimol/B2: 3.48309  Sterimol/B3: 3.63901
  Sterimol/B4: 8.82445  Sterimol/L: 16.9743 
 
 Surface and Volume Properties
  Accessible surface: 644.062  Positive charged surface: 497.662  Negative charged surface: 146.4  Volume: 363.125
  Hydrophobic surface: 517.043  Hydrophilic surface: 127.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.