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COMGENEX-ZINC06690339

 MMsINC code: MMs01185659
Type: Ionized
Formula: C20H27N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)CN(C)C)C(C)C
InChI:   InChI=1/C20H28N4O3/c1-12(2)18(22-17(25)11-23(3)4)19-21-15-9-14(20(26)27)7-8-16(15)24(19)10-13-5-6-13/h7-9,12-13,18H,5-6,10-11H2,1-4H3,(H,22,25)(H,26,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.16374  SlogP: 1.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144886  Sterimol/B1: 2.3809  Sterimol/B2: 3.76895  Sterimol/B3: 5.20633
  Sterimol/B4: 10.8193  Sterimol/L: 15.2407 
 
 Surface and Volume Properties
  Accessible surface: 655.703  Positive charged surface: 441.077  Negative charged surface: 214.626  Volume: 375.25
  Hydrophobic surface: 461.956  Hydrophilic surface: 193.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01185657
COMGENEX-ZINC06690339