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CHEMDIV-ZINC06803708

 MMsINC code: MMs01030863
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(CNC2CCCC(C)C2C)c1C(O)=O
InChI:   InChI=1/C25H29ClN2O2/c1-16-8-7-12-22(17(16)2)27-14-20-19-10-4-6-13-23(19)28(24(20)25(29)30)15-18-9-3-5-11-21(18)26/h3-6,9-11,13,16-17,22,27H,7-8,12,14-15H2,1-2H3,(H,29,30)/t16-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.12193  SlogP: 6.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782936  Sterimol/B1: 2.92733  Sterimol/B2: 3.05642  Sterimol/B3: 4.86521
  Sterimol/B4: 8.44722  Sterimol/L: 17.7887 
 
 Surface and Volume Properties
  Accessible surface: 673.768  Positive charged surface: 400.336  Negative charged surface: 269.128  Volume: 414.125
  Hydrophobic surface: 549.031  Hydrophilic surface: 124.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.