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COMGENEX-ZINC06690075

 MMsINC code: MMs01185317
Type: Ionized
Formula: C18H25N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NCCC
InChI:   InChI=1/C18H26N4O3/c1-4-9-19-18(25)20-10-8-16-21-14-11-13(17(23)24)6-7-15(14)22(16)12(3)5-2/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24)(H2,19,20,25)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.37826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.19425  SlogP: 1.71797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427536  Sterimol/B1: 3.75172  Sterimol/B2: 3.80749  Sterimol/B3: 4.87885
  Sterimol/B4: 5.1593  Sterimol/L: 20.2373 
 
 Surface and Volume Properties
  Accessible surface: 633.642  Positive charged surface: 421.044  Negative charged surface: 212.598  Volume: 344.25
  Hydrophobic surface: 404.118  Hydrophilic surface: 229.524
 
 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:


MMs01185316
COMGENEX-ZINC06690075