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COMGENEX-ZINC04796404

 MMsINC code: MMs01161954
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CNC1CCCCNC1=O
InChI:   InChI=1/C21H26N2O3/c1-25-20-13-17(14-23-18-9-5-6-12-22-21(18)24)10-11-19(20)26-15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2,1H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.92076  SlogP: 3.5653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836268  Sterimol/B1: 2.20677  Sterimol/B2: 3.36929  Sterimol/B3: 4.97341
  Sterimol/B4: 8.46586  Sterimol/L: 18.2611 
 
 Surface and Volume Properties
  Accessible surface: 652.729  Positive charged surface: 454.588  Negative charged surface: 198.142  Volume: 356.375
  Hydrophobic surface: 562.594  Hydrophilic surface: 90.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.