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CHEMDIV-ZINC06747804

 MMsINC code: MMs01010121
Type: Neutral
Formula: C19H17N3O2
SMILES:   Oc1cc(ccc1)C1N(C)C(=O)c2[nH]nc(c12)-c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O2/c1-11-6-8-12(9-7-11)16-15-17(21-20-16)19(24)22(2)18(15)13-4-3-5-14(23)10-13/h3-10,18,23H,1-2H3,(H,20,21)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=93.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.41143  SlogP: 3.36122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108308  Sterimol/B1: 3.62063  Sterimol/B2: 4.30038  Sterimol/B3: 5.28751
  Sterimol/B4: 6.04525  Sterimol/L: 14.1591 
 
 Surface and Volume Properties
  Accessible surface: 537.281  Positive charged surface: 333.148  Negative charged surface: 204.133  Volume: 303.75
  Hydrophobic surface: 380.744  Hydrophilic surface: 156.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.