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IBS-ZINC02415317

 MMsINC code: MMs01856604
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+/m0/s1

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Potential Energy
Epot(MMFF94)=135.161 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: 0.0751579  Sterimol/B1: 2.44915  Sterimol/B2: 4.57051  Sterimol/B3: 5.97143
  Sterimol/B4: 8.23923  Sterimol/L: 16.7356 
 
 Surface and Volume Properties
  Accessible surface: 690.479  Positive charged surface: 527.116  Negative charged surface: 163.363  Volume: 398.25
  Hydrophobic surface: 598.607  Hydrophilic surface: 91.872
 
 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.