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COMGENEX-ZINC04630406

 MMsINC code: MMs01152607
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)C(CCCC)CC)ccc1N(C)C
InChI:   InChI=1/C23H32N4O2/c1-5-7-10-18(6-2)22(28)26-19-11-12-21(27(3)4)20(14-19)23(29)25-16-17-9-8-13-24-15-17/h8-9,11-15,18H,5-7,10,16H2,1-4H3,(H,25,29)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.64205  SlogP: 4.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655907  Sterimol/B1: 2.96365  Sterimol/B2: 5.62922  Sterimol/B3: 6.56568
  Sterimol/B4: 7.88554  Sterimol/L: 18.2307 
 
 Surface and Volume Properties
  Accessible surface: 747.678  Positive charged surface: 567.911  Negative charged surface: 179.767  Volume: 410.625
  Hydrophobic surface: 624.042  Hydrophilic surface: 123.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.