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CHEMDIV-ZINC04910314

 MMsINC code: MMs00964282
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C26H31N3O/c1-4-19-11-5-7-13-23(19)27-25-16-21(20-12-6-8-14-24(20)28-25)26(30)29-22-15-9-10-17(2)18(22)3/h5-8,11-14,16-18,22H,4,9-10,15H2,1-3H3,(H,27,28)(H,29,30)/t17-,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.91495  SlogP: 6.09527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579596  Sterimol/B1: 2.3776  Sterimol/B2: 3.7715  Sterimol/B3: 4.30357
  Sterimol/B4: 11.3616  Sterimol/L: 18.3577 
 
 Surface and Volume Properties
  Accessible surface: 701.64  Positive charged surface: 449.74  Negative charged surface: 246.331  Volume: 417.75
  Hydrophobic surface: 603.137  Hydrophilic surface: 98.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.