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COMGENEX-ZINC00734355

 MMsINC code: MMs01125497
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(CC)C(=O)Nc1cc(ccc1)C#N)CC
InChI:   InChI=1/C21H21N5O2/c1-3-18(19-24-17-11-6-5-10-16(17)20(27)25-19)26(4-2)21(28)23-15-9-7-8-14(12-15)13-22/h5-12,18H,3-4H2,1-2H3,(H,23,28)(H,24,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -5.13023  SlogP: 3.66428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133041  Sterimol/B1: 2.46173  Sterimol/B2: 4.88551  Sterimol/B3: 4.98247
  Sterimol/B4: 9.0074  Sterimol/L: 16.8871 
 
 Surface and Volume Properties
  Accessible surface: 636.155  Positive charged surface: 362.357  Negative charged surface: 273.798  Volume: 361.625
  Hydrophobic surface: 427.106  Hydrophilic surface: 209.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.