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COMGENEX-ZINC06775031

 MMsINC code: MMs01207152
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(C)c1cc(ccc1)C1N(CCn2c1ccc2)CC(=O)NCC(C)C
InChI:   InChI=1/C20H27N3O2/c1-15(2)13-21-19(24)14-23-11-10-22-9-5-8-18(22)20(23)16-6-4-7-17(12-16)25-3/h4-9,12,15,20H,10-11,13-14H2,1-3H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.61692  SlogP: 3.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689577  Sterimol/B1: 3.41311  Sterimol/B2: 4.20485  Sterimol/B3: 5.0261
  Sterimol/B4: 8.26107  Sterimol/L: 16.1819 
 
 Surface and Volume Properties
  Accessible surface: 636.172  Positive charged surface: 464.71  Negative charged surface: 171.462  Volume: 353.125
  Hydrophobic surface: 529.561  Hydrophilic surface: 106.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01207153
COMGENEX-ZINC06775031