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ENAMINE-ZINC03458042

 MMsINC code: MMs01455347
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C24H27N3O3/c1-17-12-14-24(15-13-17)22(29)27(23(30)26-24)16-20(28)25-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,21H,12-16H2,1H3,(H,25,28)(H,26,30)/t17-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.72922  SlogP: 3.4884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078875  Sterimol/B1: 3.17948  Sterimol/B2: 5.03021  Sterimol/B3: 5.04984
  Sterimol/B4: 6.14959  Sterimol/L: 19.2592 
 
 Surface and Volume Properties
  Accessible surface: 696.044  Positive charged surface: 422.1  Negative charged surface: 273.943  Volume: 397.375
  Hydrophobic surface: 563.543  Hydrophilic surface: 132.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.