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ENAMINE-ZINC02721335

 MMsINC code: MMs01286311
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1C)cccc2
InChI:   InChI=1/C25H25N3O2/c1-17-10-4-5-11-19(17)16-28-22-14-8-7-13-21(22)27-24(28)18(2)26-25(29)20-12-6-9-15-23(20)30-3/h4-15,18H,16H2,1-3H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.06385  SlogP: 5.25452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147367  Sterimol/B1: 3.4741  Sterimol/B2: 3.9399  Sterimol/B3: 5.64902
  Sterimol/B4: 7.78815  Sterimol/L: 16.2712 
 
 Surface and Volume Properties
  Accessible surface: 672.054  Positive charged surface: 414.891  Negative charged surface: 257.163  Volume: 399.5
  Hydrophobic surface: 606.603  Hydrophilic surface: 65.451
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.