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COMGENEX-ZINC04752519

 MMsINC code: MMs01157225
Type: Neutral
Formula: C24H26ClN3O
SMILES:   Clc1ccccc1-n1c(cc(C(=O)NCCN2CCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C24H26ClN3O/c1-18-20(24(29)26-13-16-27-14-7-8-15-27)17-23(19-9-3-2-4-10-19)28(18)22-12-6-5-11-21(22)25/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.945 g/mol  logS: -5.58523  SlogP: 4.93172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036011  Sterimol/B1: 1.969  Sterimol/B2: 3.86773  Sterimol/B3: 4.56202
  Sterimol/B4: 9.65199  Sterimol/L: 19.1697 
 
 Surface and Volume Properties
  Accessible surface: 697.375  Positive charged surface: 439.259  Negative charged surface: 258.117  Volume: 402.875
  Hydrophobic surface: 652.158  Hydrophilic surface: 45.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01157226
COMGENEX-ZINC04752519