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COMGENEX-ZINC04781151

 MMsINC code: MMs01159968
Type: Neutral
Formula: C22H23N5O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCc1cccnc1)c1ncc(nc1)C
InChI:   InChI=1/C22H23N5O2/c1-17-12-25-20(15-24-17)22(29)27(16-18-6-3-2-4-7-18)11-9-21(28)26-14-19-8-5-10-23-13-19/h2-8,10,12-13,15H,9,11,14,16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -1.7072  SlogP: 3.06172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696895  Sterimol/B1: 2.29392  Sterimol/B2: 2.93871  Sterimol/B3: 4.65253
  Sterimol/B4: 10.3239  Sterimol/L: 18.7413 
 
 Surface and Volume Properties
  Accessible surface: 688.986  Positive charged surface: 476.372  Negative charged surface: 212.614  Volume: 381.125
  Hydrophobic surface: 581.719  Hydrophilic surface: 107.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.