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IBS-ZINC02439419

 MMsINC code: MMs01864818
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1C2=C(NC=3N=C(NC(=O)C=3C2c2ccccc2)N)CC(C1)(C)C
InChI:   InChI=1/C19H20N4O2/c1-19(2)8-11-14(12(24)9-19)13(10-6-4-3-5-7-10)15-16(21-11)22-18(20)23-17(15)25/h3-7,13H,8-9H2,1-2H3,(H4,20,21,22,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.65507  SlogP: 1.6727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184932  Sterimol/B1: 3.67051  Sterimol/B2: 4.18888  Sterimol/B3: 4.26448
  Sterimol/B4: 7.91842  Sterimol/L: 13.8636 
 
 Surface and Volume Properties
  Accessible surface: 538.322  Positive charged surface: 358.484  Negative charged surface: 179.837  Volume: 314.625
  Hydrophobic surface: 303.252  Hydrophilic surface: 235.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.