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ENAMINE-ZINC03445067

 MMsINC code: MMs01446773
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2C(CC)C)cc1
InChI:   InChI=1/C25H31N3O3/c1-3-18(2)22-6-4-5-7-23(22)28-17-19(16-24(28)29)25(30)26-20-8-10-21(11-9-20)27-12-14-31-15-13-27/h4-11,18-19H,3,12-17H2,1-2H3,(H,26,30)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.18967  SlogP: 4.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687434  Sterimol/B1: 2.285  Sterimol/B2: 2.31707  Sterimol/B3: 5.9179
  Sterimol/B4: 7.55995  Sterimol/L: 20.6818 
 
 Surface and Volume Properties
  Accessible surface: 726.66  Positive charged surface: 500.987  Negative charged surface: 225.673  Volume: 420.625
  Hydrophobic surface: 596.545  Hydrophilic surface: 130.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.