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ENAMINE-ZINC06882166

 MMsINC code: MMs01710770
Type: Neutral
Formula: C24H29ClN4O
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N(CCC#N)c1cc(cc(c1)C)C
InChI:   InChI=1/C24H29ClN4O/c1-19-14-20(2)16-23(15-19)29(9-3-8-26)24(30)18-28-12-10-27(11-13-28)17-21-4-6-22(25)7-5-21/h4-7,14-16H,3,9-13,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.976 g/mol  logS: -5.13492  SlogP: 4.28772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10659  Sterimol/B1: 2.06135  Sterimol/B2: 4.39898  Sterimol/B3: 6.9739
  Sterimol/B4: 8.26691  Sterimol/L: 17.926 
 
 Surface and Volume Properties
  Accessible surface: 745.579  Positive charged surface: 470.602  Negative charged surface: 274.977  Volume: 425.625
  Hydrophobic surface: 637.451  Hydrophilic surface: 108.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01710771
ENAMINE-ZINC06882166