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COMGENEX-ZINC06773730

 MMsINC code: MMs01205678
Type: Neutral
Formula: C23H28N4O2
SMILES:   o1cccc1CN(CCC(=O)NC(CC)C)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C23H28N4O2/c1-3-16(2)24-21(28)12-13-27(15-18-7-6-14-29-18)23-19-8-4-5-9-20(19)25-22(26-23)17-10-11-17/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.09703  SlogP: 4.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168775  Sterimol/B1: 2.5629  Sterimol/B2: 6.40458  Sterimol/B3: 7.04764
  Sterimol/B4: 7.10156  Sterimol/L: 16.2597 
 
 Surface and Volume Properties
  Accessible surface: 715.389  Positive charged surface: 458.01  Negative charged surface: 255.54  Volume: 400.125
  Hydrophobic surface: 567.996  Hydrophilic surface: 147.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.