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COMGENEX-ZINC05073705

MMsINC code: MMs01172812

Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1ccc(OC)cc1)C(C(C)C)C
InChI:   InChI=1/C25H29ClN2O2/c1-18(2)19(3)28(25(29)21-10-12-24(30-4)13-11-21)17-23-9-6-14-27(23)16-20-7-5-8-22(26)15-20/h5-15,18-19H,16-17H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=246.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -5.2936  SlogP: 6.4181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170077  Sterimol/B1: 2.36643  Sterimol/B2: 3.58351  Sterimol/B3: 6.57769
  Sterimol/B4: 7.9888  Sterimol/L: 16.4232 
 
 Surface and Volume Properties
  Accessible surface: 635.642  Positive charged surface: 397.645  Negative charged surface: 237.998  Volume: 410.875
  Hydrophobic surface: 551.869  Hydrophilic surface: 83.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.