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PUBCHEM-ZINC06388150

 MMsINC code: MMs03701120
Type: Neutral
Formula: C19H24ClN3
SMILES:   Clc1ccc(cc1)C(N1CCCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C19H24ClN3/c1-2-15-4-9-18(22-14-15)19(16-5-7-17(20)8-6-16)23-12-3-10-21-11-13-23/h4-9,14,19,21H,2-3,10-13H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.875 g/mol  logS: -3.44654  SlogP: 3.77757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150463  Sterimol/B1: 3.54525  Sterimol/B2: 4.17455  Sterimol/B3: 5.33075
  Sterimol/B4: 7.87754  Sterimol/L: 14.0762 
 
 Surface and Volume Properties
  Accessible surface: 581.554  Positive charged surface: 389.878  Negative charged surface: 191.676  Volume: 331
  Hydrophobic surface: 536.255  Hydrophilic surface: 45.299
 
 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


MMs03701121
PUBCHEM-ZINC06388150