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CHEMDIV-ZINC04912278

 MMsINC code: MMs00965277
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2c3c(n(c2)C)cccc3)C2CCCCC2)cc1
InChI:   InChI=1/C25H31N3O2/c1-3-30-22-15-13-20(14-16-22)26-25(29)28(21-9-5-4-6-10-21)18-19-17-27(2)24-12-8-7-11-23(19)24/h7-8,11-17,21H,3-6,9-10,18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.12274  SlogP: 6.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901703  Sterimol/B1: 2.91917  Sterimol/B2: 5.29564  Sterimol/B3: 6.65786
  Sterimol/B4: 6.86105  Sterimol/L: 18.2261 
 
 Surface and Volume Properties
  Accessible surface: 691.944  Positive charged surface: 486.49  Negative charged surface: 202.868  Volume: 416.375
  Hydrophobic surface: 626.388  Hydrophilic surface: 65.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.