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COMGENEX-ZINC04605703

 MMsINC code: MMs01151386
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCc1ncccc1)c1ncc(nc1)C
InChI:   InChI=1/C23H25N5O2/c1-18-15-26-21(17-25-18)23(30)28(13-10-19-7-3-2-4-8-19)14-11-22(29)27-16-20-9-5-6-12-24-20/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -1.92159  SlogP: 2.83779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486642  Sterimol/B1: 2.20634  Sterimol/B2: 3.2455  Sterimol/B3: 3.81556
  Sterimol/B4: 12.0357  Sterimol/L: 18.9519 
 
 Surface and Volume Properties
  Accessible surface: 724.473  Positive charged surface: 484.869  Negative charged surface: 239.604  Volume: 398.25
  Hydrophobic surface: 622.045  Hydrophilic surface: 102.428
 
 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.