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COMGENEX-ZINC06728480

 MMsINC code: MMs01196451
Type: Neutral
Formula: C21H28N7O2-
SMILES:   O1CCN(CC1)CCN(C(=O)c1ccc(nc1)N1NC=C[CH-]1)Cc1n(nc(c1)C)C
InChI:   InChI=1/C21H28N7O2/c1-17-14-19(25(2)24-17)16-27(9-8-26-10-12-30-13-11-26)21(29)18-4-5-20(22-15-18)28-7-3-6-23-28/h3-7,14-15,23H,8-13,16H2,1-2H3/q-1

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Potential Energy
Epot(MMFF94)=209.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.502 g/mol  logS: -1.02248  SlogP: 1.72381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110703  Sterimol/B1: 2.29298  Sterimol/B2: 2.76678  Sterimol/B3: 4.88968
  Sterimol/B4: 11.0619  Sterimol/L: 17.1318 
 
 Surface and Volume Properties
  Accessible surface: 691.892  Positive charged surface: 470.668  Negative charged surface: 221.224  Volume: 399
  Hydrophobic surface: 540.246  Hydrophilic surface: 151.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 1  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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Ions/Tautomers related molecules


MMs01196452
COMGENEX-ZINC06728480