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CHEMDIV-ZINC06752874

 MMsINC code: MMs01016062
Type: Neutral
Formula: C27H25N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCc1ccccc1)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C27H25N3O2/c1-2-18-12-14-20(15-13-18)26-23-24(21-10-6-7-11-22(21)31)28-29-25(23)27(32)30(26)17-16-19-8-4-3-5-9-19/h3-15,26,31H,2,16-17H2,1H3,(H,28,29)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=123.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.75602  SlogP: 5.22804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117167  Sterimol/B1: 2.45105  Sterimol/B2: 2.53011  Sterimol/B3: 5.65346
  Sterimol/B4: 10.3676  Sterimol/L: 18.0348 
 
 Surface and Volume Properties
  Accessible surface: 687.306  Positive charged surface: 425.315  Negative charged surface: 261.991  Volume: 418.375
  Hydrophobic surface: 520.543  Hydrophilic surface: 166.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.