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COMGENEX-ZINC06690601

 MMsINC code: MMs01186047
Type: Ionized
Formula: C18H25N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)CC)C(NC(=O)NCCC)C(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-9-19-18(25)21-15(11(3)4)16-20-13-10-12(17(23)24)7-8-14(13)22(16)6-2/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,23,24)(H2,19,21,25)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.33455  SlogP: 2.1879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175115  Sterimol/B1: 4.50782  Sterimol/B2: 4.56965  Sterimol/B3: 5.82217
  Sterimol/B4: 6.90031  Sterimol/L: 17.6512 
 
 Surface and Volume Properties
  Accessible surface: 636.157  Positive charged surface: 401.68  Negative charged surface: 234.478  Volume: 346
  Hydrophobic surface: 405.368  Hydrophilic surface: 230.789
 
 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:


MMs01186046
COMGENEX-ZINC06690601