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PUBCHEM-ZINC00607252

 MMsINC code: MMs02711618
Type: Neutral
Formula: C25H33N3O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1nn(c2ncccc12)CCOC(=O)CC)C(C)(C)C
InChI:   InChI=1/C25H33N3O3/c1-8-20(29)31-13-12-28-23-17(10-9-11-26-23)21(27-28)16-14-18(24(2,3)4)22(30)19(15-16)25(5,6)7/h9-11,14-15,30H,8,12-13H2,1-7H3

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Potential Energy
Epot(MMFF94)=131.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -7.60332  SlogP: 5.6185  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115325  Sterimol/B1: 2.63317  Sterimol/B2: 5.0531  Sterimol/B3: 6.43318
  Sterimol/B4: 7.55702  Sterimol/L: 18.6163 
 
 Surface and Volume Properties
  Accessible surface: 741.714  Positive charged surface: 517.135  Negative charged surface: 219.646  Volume: 430.625
  Hydrophobic surface: 548.582  Hydrophilic surface: 193.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.