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ENAMINE-ZINC03462232

 MMsINC code: MMs01457823
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)NC(CCc2ccccc2)C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-3-23(19-12-8-5-9-13-19)21(28)26(22(29)25-23)16-20(27)24-17(2)14-15-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3,(H,24,27)(H,25,29)/t17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.86229  SlogP: 3.29267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616595  Sterimol/B1: 2.18531  Sterimol/B2: 3.98382  Sterimol/B3: 4.23498
  Sterimol/B4: 8.84066  Sterimol/L: 19.3711 
 
 Surface and Volume Properties
  Accessible surface: 694.247  Positive charged surface: 416.955  Negative charged surface: 277.292  Volume: 392.875
  Hydrophobic surface: 547.411  Hydrophilic surface: 146.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.