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ENAMINE-ZINC03596714

 MMsINC code: MMs01520101
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2c(cccc2C)C)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-14-7-6-8-15(2)19(14)23-18(25)13-24-20(26)17(22-21(24)27)12-11-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,22,27)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.383  SlogP: 2.79511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495303  Sterimol/B1: 2.36656  Sterimol/B2: 3.69862  Sterimol/B3: 3.86035
  Sterimol/B4: 7.16156  Sterimol/L: 19.9266 
 
 Surface and Volume Properties
  Accessible surface: 643.834  Positive charged surface: 388.579  Negative charged surface: 255.255  Volume: 354.25
  Hydrophobic surface: 516.692  Hydrophilic surface: 127.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.