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CHEMDIV-ZINC06913578

 MMsINC code: MMs01060159
Type: Neutral
Formula: C26H29ClN2O
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCC=2CCCCC=2)c(C)c1C
InChI:   InChI=1/C26H29ClN2O/c1-18-19(2)29(17-21-8-11-23(27)12-9-21)25-13-10-22(16-24(18)25)26(30)28-15-14-20-6-4-3-5-7-20/h6,8-13,16H,3-5,7,14-15,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.984 g/mol  logS: -6.65832  SlogP: 6.84654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417749  Sterimol/B1: 2.32203  Sterimol/B2: 3.31262  Sterimol/B3: 4.90155
  Sterimol/B4: 10.4034  Sterimol/L: 20.5843 
 
 Surface and Volume Properties
  Accessible surface: 737.486  Positive charged surface: 436.6  Negative charged surface: 295.081  Volume: 425.125
  Hydrophobic surface: 666.434  Hydrophilic surface: 71.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.