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CHEMDIV-ZINC03056256

 MMsINC code: MMs00908873
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCC(CC1)C)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-16-8-11-19(12-9-16)27-25(29)22-15-24(28-23-7-5-4-6-21(22)23)26-20-13-10-17(2)18(3)14-20/h4-7,10,13-16,19H,8-9,11-12H2,1-3H3,(H,26,28)(H,27,29)/t16-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.98533  SlogP: 5.90374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445152  Sterimol/B1: 3.74275  Sterimol/B2: 4.06282  Sterimol/B3: 4.74425
  Sterimol/B4: 8.53824  Sterimol/L: 17.2889 
 
 Surface and Volume Properties
  Accessible surface: 688.341  Positive charged surface: 446.547  Negative charged surface: 236.512  Volume: 400.5
  Hydrophobic surface: 610.952  Hydrophilic surface: 77.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.