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PUBCHEM-ZINC01999707

 MMsINC code: MMs02842050
Type: Neutral
Formula: C18H22ClN3
SMILES:   Clc1cc2N(c3c(NCc2cc1)cccc3)CCCN(C)C
InChI:   InChI=1/C18H22ClN3/c1-21(2)10-5-11-22-17-7-4-3-6-16(17)20-13-14-8-9-15(19)12-18(14)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.848 g/mol  logS: -3.88896  SlogP: 4.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249469  Sterimol/B1: 4.1918  Sterimol/B2: 4.6542  Sterimol/B3: 5.73104
  Sterimol/B4: 7.13859  Sterimol/L: 12.3956 
 
 Surface and Volume Properties
  Accessible surface: 577.64  Positive charged surface: 391.543  Negative charged surface: 186.097  Volume: 318
  Hydrophobic surface: 546.014  Hydrophilic surface: 31.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02842051
PUBCHEM-ZINC01999707