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ASINEX-ZINC04385999

 MMsINC code: MMs00330682
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C1N(CC(C1)c1nc2c(n1Cc1c(C)c(cc(C)c1C)C)cccc2)CC=C
InChI:   InChI=1/C25H29N3O/c1-6-11-27-14-20(13-24(27)29)25-26-22-9-7-8-10-23(22)28(25)15-21-18(4)16(2)12-17(3)19(21)5/h6-10,12,20H,1,11,13-15H2,2-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.69715  SlogP: 5.08658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925972  Sterimol/B1: 2.19953  Sterimol/B2: 2.78516  Sterimol/B3: 4.61425
  Sterimol/B4: 11.2465  Sterimol/L: 16.9211 
 
 Surface and Volume Properties
  Accessible surface: 650.752  Positive charged surface: 396.456  Negative charged surface: 254.296  Volume: 398
  Hydrophobic surface: 530.092  Hydrophilic surface: 120.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.