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CHEMDIV-ZINC03626274

 MMsINC code: MMs00911997
Type: Neutral
Formula: C23H34ClN3O
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C23H34ClN3O/c24-19-12-10-18(11-13-19)22(23(28)25-20-6-4-5-7-20)27-16-14-26(15-17-27)21-8-2-1-3-9-21/h10-13,20-22H,1-9,14-17H2,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.998 g/mol  logS: -4.63698  SlogP: 4.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746808  Sterimol/B1: 2.44005  Sterimol/B2: 5.18616  Sterimol/B3: 5.45304
  Sterimol/B4: 7.99564  Sterimol/L: 17.7082 
 
 Surface and Volume Properties
  Accessible surface: 696.463  Positive charged surface: 495.769  Negative charged surface: 200.694  Volume: 406.5
  Hydrophobic surface: 673.488  Hydrophilic surface: 22.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00911998
CHEMDIV-ZINC03626274