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CHEMDIV-ZINC06858084

MMsINC code: MMs01047626

Type: Neutral
Formula: C24H27ClN2O
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NC1CCCCC1
InChI:   InChI=1/C24H27ClN2O/c25-22-12-6-4-8-19(22)17-27-16-18(21-11-5-7-13-23(21)27)14-15-24(28)26-20-9-2-1-3-10-20/h4-8,11-13,16,20H,1-3,9-10,14-15,17H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.946 g/mol  logS: -5.63164  SlogP: 5.99087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438301  Sterimol/B1: 2.88518  Sterimol/B2: 4.42945  Sterimol/B3: 4.88648
  Sterimol/B4: 6.72269  Sterimol/L: 20.0164 
 
 Surface and Volume Properties
  Accessible surface: 692.03  Positive charged surface: 434.606  Negative charged surface: 253.12  Volume: 395.625
  Hydrophobic surface: 632.11  Hydrophilic surface: 59.92
 
 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.