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ASINEX-ZINC00105636

 MMsINC code: MMs00075884
Type: Neutral
Formula: C22H22N2O
SMILES:   O=C(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H22N2O/c1-15-10-11-19-18(14-15)17-8-5-9-20-21(17)23(19)12-13-24(20)22(25)16-6-3-2-4-7-16/h2-4,6-7,10-11,14,20H,5,8-9,12-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -4.73992  SlogP: 4.84499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487579  Sterimol/B1: 2.57241  Sterimol/B2: 3.4599  Sterimol/B3: 4.48844
  Sterimol/B4: 7.1586  Sterimol/L: 16.9003 
 
 Surface and Volume Properties
  Accessible surface: 569.988  Positive charged surface: 368.735  Negative charged surface: 195.412  Volume: 329.25
  Hydrophobic surface: 544.405  Hydrophilic surface: 25.583
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.