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ASINEX-ZINC00663345

 MMsINC code: MMs00146847
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C27H30N2O/c30-27(20-10-5-2-6-11-20)29-17-16-28-24-15-14-21(19-8-3-1-4-9-19)18-23(24)22-12-7-13-25(29)26(22)28/h2,5-6,10-11,14-15,18-19,25H,1,3-4,7-9,12-13,16-17H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -7.21398  SlogP: 6.58427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433677  Sterimol/B1: 2.72574  Sterimol/B2: 3.3344  Sterimol/B3: 4.38472
  Sterimol/B4: 8.60266  Sterimol/L: 20.2445 
 
 Surface and Volume Properties
  Accessible surface: 673.626  Positive charged surface: 472.159  Negative charged surface: 195.788  Volume: 406.5
  Hydrophobic surface: 648.327  Hydrophilic surface: 25.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.