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ENAMINE-ZINC03499920

 MMsINC code: MMs01476231
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C22H29N3O3/c1-15-9-8-10-16(2)25(15)20(26)14-28-22(27)21-17(3)23-24(18(21)4)13-19-11-6-5-7-12-19/h5-7,11-12,15-16H,8-10,13-14H2,1-4H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=111.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.96649  SlogP: 3.76094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773597  Sterimol/B1: 2.14073  Sterimol/B2: 3.86701  Sterimol/B3: 5.26636
  Sterimol/B4: 7.90712  Sterimol/L: 18.9213 
 
 Surface and Volume Properties
  Accessible surface: 690.713  Positive charged surface: 448.312  Negative charged surface: 242.402  Volume: 387.125
  Hydrophobic surface: 575.098  Hydrophilic surface: 115.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.