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IFLAB-ZINC01783071

MMsINC code: MMs01985885

Type: Neutral
Formula: C25H31N3O2
SMILES:   O(CCC)c1cc2c(NC(C)=C(CN3CCN(CC3)Cc3ccccc3)C2=O)cc1
InChI:   InChI=1/C25H31N3O2/c1-3-15-30-21-9-10-24-22(16-21)25(29)23(19(2)26-24)18-28-13-11-27(12-14-28)17-20-7-5-4-6-8-20/h4-10,16H,3,11-15,17-18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.51529  SlogP: 4.4418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04621  Sterimol/B1: 3.36219  Sterimol/B2: 3.88023  Sterimol/B3: 4.39932
  Sterimol/B4: 9.60194  Sterimol/L: 18.7812 
 
 Surface and Volume Properties
  Accessible surface: 729.53  Positive charged surface: 514.513  Negative charged surface: 215.017  Volume: 414.75
  Hydrophobic surface: 648.723  Hydrophilic surface: 80.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01985886
IFLAB-ZINC01783071