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COMGENEX-ZINC04489984

 MMsINC code: MMs01141448
Type: Neutral
Formula: C25H31N3O3
SMILES:   o1c(ccc1CN(Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)NCCN(C)C
InChI:   InChI=1/C25H31N3O3/c1-27(2)15-14-26-25(29)24-13-12-23(31-24)19-28(17-20-8-5-4-6-9-20)18-21-10-7-11-22(16-21)30-3/h4-13,16H,14-15,17-19H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.79102  SlogP: 4.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174925  Sterimol/B1: 4.83458  Sterimol/B2: 5.84725  Sterimol/B3: 5.86352
  Sterimol/B4: 7.95512  Sterimol/L: 18.2082 
 
 Surface and Volume Properties
  Accessible surface: 771.1  Positive charged surface: 561.512  Negative charged surface: 209.588  Volume: 432.75
  Hydrophobic surface: 688.765  Hydrophilic surface: 82.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01141449
COMGENEX-ZINC04489984