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COMGENEX-ZINC04381962

 MMsINC code: MMs01135658
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1cc(ccc1)C#N)c1ccc(cc1)CC
InChI:   InChI=1/C23H21N5O2/c1-2-15-6-8-17(9-7-15)21-26-20-10-11-28(14-19(20)22(29)27-21)23(30)25-18-5-3-4-16(12-18)13-24/h3-9,12H,2,10-11,14H2,1H3,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -5.84538  SlogP: 3.18895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443234  Sterimol/B1: 2.33745  Sterimol/B2: 5.06673  Sterimol/B3: 5.75577
  Sterimol/B4: 5.88335  Sterimol/L: 21.4316 
 
 Surface and Volume Properties
  Accessible surface: 694.182  Positive charged surface: 419.599  Negative charged surface: 274.584  Volume: 379
  Hydrophobic surface: 481.076  Hydrophilic surface: 213.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.