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CHEMDIV-ZINC07004305

 MMsINC code: MMs01070373
Type: Neutral
Formula: C19H21N5O2
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1ccccc1C)C
InChI:   InChI=1/C19H21N5O2/c1-12-6-3-4-8-15(12)22-18(25)14-7-5-9-24(10-14)17-16-13(2)23-26-19(16)21-11-20-17/h3-4,6,8,11,14H,5,7,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=118.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -4.56309  SlogP: 3.08974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10694  Sterimol/B1: 2.31104  Sterimol/B2: 3.57788  Sterimol/B3: 5.3125
  Sterimol/B4: 7.36839  Sterimol/L: 16.6074 
 
 Surface and Volume Properties
  Accessible surface: 598.189  Positive charged surface: 389.455  Negative charged surface: 205.513  Volume: 333.375
  Hydrophobic surface: 467.003  Hydrophilic surface: 131.186
 
 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.