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IBS-ZINC02392078

 MMsINC code: MMs01849221
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)c1cc(ccc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-9-7-10-22(17-20)30-19-21(18-26(30)31)27-28-24-13-5-6-14-25(24)29(27)15-8-16-32-23-11-3-2-4-12-23/h2-7,9-14,17,21H,8,15-16,18-19H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.88161  SlogP: 5.60072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975322  Sterimol/B1: 3.79041  Sterimol/B2: 4.2087  Sterimol/B3: 5.26192
  Sterimol/B4: 11.2776  Sterimol/L: 18.1061 
 
 Surface and Volume Properties
  Accessible surface: 753.745  Positive charged surface: 453.416  Negative charged surface: 300.33  Volume: 428.125
  Hydrophobic surface: 696.327  Hydrophilic surface: 57.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.