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CHEMDIV-ZINC06838996

 MMsINC code: MMs01045278
Type: Neutral
Formula: C21H23N3O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-16-7-8-20-18(13-16)19(22-26-20)14-21(25)24-11-9-23(10-12-24)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=91.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.42099  SlogP: 3.28949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849084  Sterimol/B1: 2.04116  Sterimol/B2: 3.44444  Sterimol/B3: 4.50957
  Sterimol/B4: 7.29358  Sterimol/L: 18.3027 
 
 Surface and Volume Properties
  Accessible surface: 630.105  Positive charged surface: 406.574  Negative charged surface: 219.592  Volume: 348.875
  Hydrophobic surface: 571.62  Hydrophilic surface: 58.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01045279
CHEMDIV-ZINC06838996