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ENAMINE-ZINC06510659

 MMsINC code: MMs01667193
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(C)c1ccc(cc1)C(CNC(=O)c1ccncc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-28-18-8-6-16(7-9-18)20(14-26-23(27)17-10-12-24-13-11-17)21-15-25-22-5-3-2-4-19(21)22/h2-13,15,20,25H,14H2,1H3,(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -4.08498  SlogP: 4.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116485  Sterimol/B1: 3.9158  Sterimol/B2: 4.19324  Sterimol/B3: 4.78254
  Sterimol/B4: 8.51822  Sterimol/L: 17.7753 
 
 Surface and Volume Properties
  Accessible surface: 648.553  Positive charged surface: 421.777  Negative charged surface: 224.067  Volume: 365.625
  Hydrophobic surface: 547.277  Hydrophilic surface: 101.276
 
 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.