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CHEMDIV-ZINC06877191

 MMsINC code: MMs01052339
Type: Neutral
Formula: C20H31N3O
SMILES:   O=C(Nc1ccc(cc1)C)N1CCC(CC1)CN1CCC(CC1)C
InChI:   InChI=1/C20H31N3O/c1-16-3-5-19(6-4-16)21-20(24)23-13-9-18(10-14-23)15-22-11-7-17(2)8-12-22/h3-6,17-18H,7-15H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.488 g/mol  logS: -3.59209  SlogP: 3.97082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441827  Sterimol/B1: 3.33965  Sterimol/B2: 3.42782  Sterimol/B3: 4.20456
  Sterimol/B4: 5.90726  Sterimol/L: 20.0293 
 
 Surface and Volume Properties
  Accessible surface: 627.274  Positive charged surface: 476.362  Negative charged surface: 150.912  Volume: 351.75
  Hydrophobic surface: 573.64  Hydrophilic surface: 53.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01052340
CHEMDIV-ZINC06877191