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ASINEX-ZINC02226355

 MMsINC code: MMs00265811
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N1c2c(cccc2C)C(Nc2ccccc2C)CC1C)c1ccc(cc1)CC
InChI:   InChI=1/C27H30N2O/c1-5-21-13-15-22(16-14-21)27(30)29-20(4)17-25(23-11-8-10-19(3)26(23)29)28-24-12-7-6-9-18(24)2/h6-16,20,25,28H,5,17H2,1-4H3/t20-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -6.80114  SlogP: 6.55351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885957  Sterimol/B1: 3.3893  Sterimol/B2: 3.95342  Sterimol/B3: 4.85458
  Sterimol/B4: 6.60547  Sterimol/L: 19.5197 
 
 Surface and Volume Properties
  Accessible surface: 678.071  Positive charged surface: 420.067  Negative charged surface: 258.003  Volume: 412.25
  Hydrophobic surface: 618.491  Hydrophilic surface: 59.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.