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COMGENEX-ZINC06690499

 MMsINC code: MMs01185912
Type: Ionized
Formula: C18H25N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NC(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-12(4)22-15-7-6-13(17(23)24)10-14(15)21-16(22)8-9-19-18(25)20-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,24)(H2,19,20,25)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.14046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.31969  SlogP: 1.71637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578835  Sterimol/B1: 2.25638  Sterimol/B2: 2.52853  Sterimol/B3: 4.94151
  Sterimol/B4: 7.78085  Sterimol/L: 18.7368 
 
 Surface and Volume Properties
  Accessible surface: 624.315  Positive charged surface: 404.915  Negative charged surface: 219.4  Volume: 346.5
  Hydrophobic surface: 384.957  Hydrophilic surface: 239.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01185911
COMGENEX-ZINC06690499