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ENAMINE-ZINC06882166

 MMsINC code: MMs01710771
Type: Ionized
Formula: C24H30ClN4O+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.984 g/mol  logS: -5.11053  SlogP: 2.87062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593275  Sterimol/B1: 2.25093  Sterimol/B2: 2.71789  Sterimol/B3: 6.14262
  Sterimol/B4: 10.9442  Sterimol/L: 20.8117 
 
 Surface and Volume Properties
  Accessible surface: 768.838  Positive charged surface: 487.385  Negative charged surface: 281.453  Volume: 433.625
  Hydrophobic surface: 641.203  Hydrophilic surface: 127.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01710770
ENAMINE-ZINC06882166