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COMGENEX-ZINC06690463

 MMsINC code: MMs01185863
Type: Ionized
Formula: C17H23N4O4-
SMILES:   O(CCn1c2c(nc1C(NC(=O)NCCC)C)cc(cc2)C(=O)[O-])C
InChI:   InChI=1/C17H24N4O4/c1-4-7-18-17(24)19-11(2)15-20-13-10-12(16(22)23)5-6-14(13)21(15)8-9-25-3/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H2,18,19,24)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.57029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -2.74644  SlogP: 1.1783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100682  Sterimol/B1: 2.62434  Sterimol/B2: 5.77058  Sterimol/B3: 6.32565
  Sterimol/B4: 8.0955  Sterimol/L: 17.49 
 
 Surface and Volume Properties
  Accessible surface: 651.626  Positive charged surface: 437.692  Negative charged surface: 213.934  Volume: 333.625
  Hydrophobic surface: 432.389  Hydrophilic surface: 219.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01185862
COMGENEX-ZINC06690463