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IBS-ZINC02415319

 MMsINC code: MMs01856606
Type: Neutral
Formula: C21H31N2O3P
SMILES:   P(OCC(C)C)(=O)(C(O)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H31N2O3P/c1-16(2)15-26-27(25,20-13-11-19(12-14-20)23(5)6)21(24)17-7-9-18(10-8-17)22(3)4/h7-14,16,21,24H,15H2,1-6H3/t21-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=136.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -3.21234  SlogP: 3.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822726  Sterimol/B1: 2.93035  Sterimol/B2: 4.55978  Sterimol/B3: 5.72194
  Sterimol/B4: 8.40526  Sterimol/L: 16.7261 
 
 Surface and Volume Properties
  Accessible surface: 687.99  Positive charged surface: 524.954  Negative charged surface: 163.036  Volume: 397.25
  Hydrophobic surface: 597.057  Hydrophilic surface: 90.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.