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CHEMDIV-ZINC07006495

 MMsINC code: MMs01071505
Type: Neutral
Formula: C21H24N4O3
SMILES:   O1CCCC1CNC(=O)CN1N(C(=O)c2cccnc12)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N4O3/c1-14-7-8-16(11-15(14)2)25-21(27)18-6-3-9-22-20(18)24(25)13-19(26)23-12-17-5-4-10-28-17/h3,6-9,11,17H,4-5,10,12-13H2,1-2H3,(H,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=136.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.06866  SlogP: 2.37544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111065  Sterimol/B1: 2.03404  Sterimol/B2: 3.39206  Sterimol/B3: 4.91385
  Sterimol/B4: 12.5334  Sterimol/L: 15.8491 
 
 Surface and Volume Properties
  Accessible surface: 674.323  Positive charged surface: 469.94  Negative charged surface: 204.383  Volume: 367.875
  Hydrophobic surface: 567.077  Hydrophilic surface: 107.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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: no related molecules available.