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IBS-ZINC06764577

 MMsINC code: MMs01972009
Type: Neutral
Formula: C25H29N3O3
SMILES:   o1nc(nc1CN(C(=O)Cc1ccc(OC)cc1)C1CCCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H29N3O3/c1-18-7-6-8-20(15-18)25-26-23(31-27-25)17-28(21-9-4-3-5-10-21)24(29)16-19-11-13-22(30-2)14-12-19/h6-8,11-15,21H,3-5,9-10,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -7.04868  SlogP: 5.22399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870646  Sterimol/B1: 2.86938  Sterimol/B2: 5.15881  Sterimol/B3: 5.26294
  Sterimol/B4: 9.89874  Sterimol/L: 18.1072 
 
 Surface and Volume Properties
  Accessible surface: 738.573  Positive charged surface: 503.216  Negative charged surface: 235.356  Volume: 418.125
  Hydrophobic surface: 662.329  Hydrophilic surface: 76.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.