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CHEMBRIDGE-ZINC04044963

 MMsINC code: MMs00760683
Type: Neutral
Formula: C19H22N2O2
SMILES:   OC(=O)C12CCC(c3nc4cc(C)c(cc4nc13)C)(C)C2(C)C
InChI:   InChI=1/C19H22N2O2/c1-10-8-12-13(9-11(10)2)21-15-14(20-12)18(5)6-7-19(15,16(22)23)17(18,3)4/h8-9H,6-7H2,1-5H3,(H,22,23)/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=132.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.76254  SlogP: 3.66034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103021  Sterimol/B1: 3.36805  Sterimol/B2: 3.99553  Sterimol/B3: 4.01031
  Sterimol/B4: 7.18377  Sterimol/L: 13.8837 
 
 Surface and Volume Properties
  Accessible surface: 531.854  Positive charged surface: 337.391  Negative charged surface: 194.463  Volume: 308.125
  Hydrophobic surface: 380.681  Hydrophilic surface: 151.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00760684
CHEMBRIDGE-ZINC04044963