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CHEMBRIDGE-ZINC04142335

 MMsINC code: MMs00763241
Type: Neutral
Formula: C21H29N3O4
SMILES:   OC(C(O)CN(N=Nc1cc(C)c(cc1)C)c1cc(C)c(cc1)C)C(O)CO
InChI:   InChI=1/C21H29N3O4/c1-13-5-7-17(9-15(13)3)22-23-24(11-19(26)21(28)20(27)12-25)18-8-6-14(2)16(4)10-18/h5-10,19-21,25-28H,11-12H2,1-4H3/b23-22+/t19-,20+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=149.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -4.13607  SlogP: 2.50058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756644  Sterimol/B1: 2.46753  Sterimol/B2: 4.08742  Sterimol/B3: 4.08982
  Sterimol/B4: 10.8332  Sterimol/L: 17.6723 
 
 Surface and Volume Properties
  Accessible surface: 692.212  Positive charged surface: 450.304  Negative charged surface: 241.908  Volume: 386.625
  Hydrophobic surface: 546.566  Hydrophilic surface: 145.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.