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NCID-ZINC01666371

 MMsINC code: MMs02302598
Type: Neutral
Formula: C19H27Cl2N3O
SMILES:   ClCCN(CCCC(Nc1c2cc(OC)ccc2ncc1)C)CCCl
InChI:   InChI=1/C19H27Cl2N3O/c1-15(4-3-11-24(12-8-20)13-9-21)23-19-7-10-22-18-6-5-16(25-2)14-17(18)19/h5-7,10,14-15H,3-4,8-9,11-13H2,1-2H3,(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.351 g/mol  logS: -3.97946  SlogP: 4.6036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166876  Sterimol/B1: 2.27429  Sterimol/B2: 2.44897  Sterimol/B3: 8.13488
  Sterimol/B4: 9.58849  Sterimol/L: 15.1888 
 
 Surface and Volume Properties
  Accessible surface: 687.948  Positive charged surface: 434.867  Negative charged surface: 247.994  Volume: 374.125
  Hydrophobic surface: 485.16  Hydrophilic surface: 202.788
 
 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: 0
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Ions/Tautomers related molecules


MMs02302599
NCID-ZINC01666371