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ENAMINE-ZINC02631447

 MMsINC code: MMs01262576
Type: Neutral
Formula: C26H24N2O3
SMILES:   O=C1N(C(C(=O)c2cc(C)c(cc2)C)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-17-14-15-20(16-18(17)2)23(29)19(3)28-24(30)26(27-25(28)31,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-16,19H,1-3H3,(H,27,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.94459  SlogP: 4.68174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967243  Sterimol/B1: 3.21615  Sterimol/B2: 4.29355  Sterimol/B3: 5.52987
  Sterimol/B4: 6.99425  Sterimol/L: 17.643 
 
 Surface and Volume Properties
  Accessible surface: 686.072  Positive charged surface: 369.644  Negative charged surface: 316.427  Volume: 403.25
  Hydrophobic surface: 591.109  Hydrophilic surface: 94.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.