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COMGENEX-ZINC04804985

 MMsINC code: MMs01163121
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CCNC(C)C
InChI:   InChI=1/C23H31N3O/c1-19(2)24-14-13-22(27)25-15-17-26(18-16-25)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,23-24H,13-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -3.54293  SlogP: 3.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665559  Sterimol/B1: 3.32689  Sterimol/B2: 4.34774  Sterimol/B3: 5.59367
  Sterimol/B4: 5.8532  Sterimol/L: 18.744 
 
 Surface and Volume Properties
  Accessible surface: 683.353  Positive charged surface: 477.09  Negative charged surface: 206.263  Volume: 390
  Hydrophobic surface: 594.779  Hydrophilic surface: 88.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01163122
COMGENEX-ZINC04804985