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ENAMINE-ZINC03343560

 MMsINC code: MMs01384636
Type: Neutral
Formula: C20H23N3O3
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCCNC(=O)C)c1ccccc1
InChI:   InChI=1/C20H23N3O3/c1-15(24)21-12-13-22-20(26)18(14-16-8-4-2-5-9-16)23-19(25)17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.71288  SlogP: 1.27997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324761  Sterimol/B1: 3.1123  Sterimol/B2: 3.36268  Sterimol/B3: 5.02022
  Sterimol/B4: 7.09845  Sterimol/L: 19.1778 
 
 Surface and Volume Properties
  Accessible surface: 640.297  Positive charged surface: 399.935  Negative charged surface: 240.362  Volume: 346
  Hydrophobic surface: 525.472  Hydrophilic surface: 114.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.