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IBS-ZINC06670134

 MMsINC code: MMs01965525
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(N1CCN(CC1)c1nc(c2c(CCCC2)c1C#N)CC(C)C)c1ccccc1
InChI:   InChI=1/C25H30N4O/c1-18(2)16-23-21-11-7-6-10-20(21)22(17-26)24(27-23)28-12-14-29(15-13-28)25(30)19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.80805  SlogP: 3.99289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105391  Sterimol/B1: 3.30351  Sterimol/B2: 3.37757  Sterimol/B3: 5.52379
  Sterimol/B4: 9.20214  Sterimol/L: 17.2152 
 
 Surface and Volume Properties
  Accessible surface: 685.382  Positive charged surface: 463.245  Negative charged surface: 222.137  Volume: 410.75
  Hydrophobic surface: 552.233  Hydrophilic surface: 133.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.