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COMGENEX-ZINC04796247

 MMsINC code: MMs01161842
Type: Neutral
Formula: C23H31N5O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1
InChI:   InChI=1/C23H31N5O3/c1-15-7-10-27(11-8-15)22-18-14-28(12-9-19(18)24-16(2)25-22)23(29)26-20-6-5-17(30-3)13-21(20)31-4/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -3.93084  SlogP: 3.89509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654421  Sterimol/B1: 2.56511  Sterimol/B2: 3.09406  Sterimol/B3: 5.4184
  Sterimol/B4: 10.0743  Sterimol/L: 18.3418 
 
 Surface and Volume Properties
  Accessible surface: 721.642  Positive charged surface: 577.541  Negative charged surface: 144.101  Volume: 416.5
  Hydrophobic surface: 624.74  Hydrophilic surface: 96.902
 
 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.