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CHEMDIV-ZINC06737067

 MMsINC code: MMs01005167
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)c2cc3n(ccc3cc2)C(=O)C)c(cc1)C
InChI:   InChI=1/C23H24ClN3O2/c1-16-3-6-20(24)14-21(16)26-11-9-25(10-12-26)15-23(29)19-5-4-18-7-8-27(17(2)28)22(18)13-19/h3-8,13-14H,9-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -4.93161  SlogP: 4.26812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390624  Sterimol/B1: 2.35672  Sterimol/B2: 3.85016  Sterimol/B3: 6.12014
  Sterimol/B4: 6.36563  Sterimol/L: 19.8918 
 
 Surface and Volume Properties
  Accessible surface: 682.886  Positive charged surface: 384.376  Negative charged surface: 293.322  Volume: 389.125
  Hydrophobic surface: 590.581  Hydrophilic surface: 92.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01005168
CHEMDIV-ZINC06737067