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IBS-ZINC04938119

 MMsINC code: MMs01908497
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)N1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C25H27N3O2/c1-18-10-12-19(13-11-18)24(29)26-22(25(30)28-14-6-3-7-15-28)16-20-17-27(2)23-9-5-4-8-21(20)23/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,26,29)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.34884  SlogP: 4.62932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132833  Sterimol/B1: 2.10678  Sterimol/B2: 3.36108  Sterimol/B3: 5.21267
  Sterimol/B4: 13.2273  Sterimol/L: 15.5475 
 
 Surface and Volume Properties
  Accessible surface: 694.732  Positive charged surface: 446.34  Negative charged surface: 241.976  Volume: 403.625
  Hydrophobic surface: 637.171  Hydrophilic surface: 57.561
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.