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CHEMDIV-ZINC06750391

 MMsINC code: MMs01013185
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C(=O)NCCCc1ccccc1
InChI:   InChI=1/C20H21N3O2/c1-25-17-11-9-16(10-12-17)19-18(14-22-23-19)20(24)21-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=77.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.44375  SlogP: 3.44787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352402  Sterimol/B1: 2.20734  Sterimol/B2: 3.44132  Sterimol/B3: 3.86078
  Sterimol/B4: 9.72979  Sterimol/L: 18.9865 
 
 Surface and Volume Properties
  Accessible surface: 632.936  Positive charged surface: 410  Negative charged surface: 222.936  Volume: 337.125
  Hydrophobic surface: 506.331  Hydrophilic surface: 126.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.