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ENAMINE-ZINC03499916

 MMsINC code: MMs01476229
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+

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Potential Energy
Epot(MMFF94)=221.336 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: 0.0775565  Sterimol/B1: 2.20136  Sterimol/B2: 2.3489  Sterimol/B3: 6.3655
  Sterimol/B4: 6.90295  Sterimol/L: 19.4812 
 
 Surface and Volume Properties
  Accessible surface: 682.785  Positive charged surface: 447.166  Negative charged surface: 235.619  Volume: 381.625
  Hydrophobic surface: 574.317  Hydrophilic surface: 108.468
 
 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.