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PUBCHEM-ZINC03692791

 MMsINC code: MMs03044626
Type: Ionized
Formula: C21H29ClN2O+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2ccccc2C)c(OCC)cc1
InChI:   InChI=1/C21H27ClN2O/c1-3-25-20-10-9-17(22)15-19(20)21(18-8-5-4-7-16(18)2)24-13-6-11-23-12-14-24/h4-5,7-10,15,21,23H,3,6,11-14H2,1-2H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.929 g/mol  logS: -4.6788  SlogP: 2.08402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.489096  Sterimol/B1: 2.27368  Sterimol/B2: 2.53429  Sterimol/B3: 8.43583
  Sterimol/B4: 10.1444  Sterimol/L: 12.0633 
 
 Surface and Volume Properties
  Accessible surface: 613.241  Positive charged surface: 403.614  Negative charged surface: 209.627  Volume: 376.125
  Hydrophobic surface: 540.441  Hydrophilic surface: 72.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03044625
PUBCHEM-ZINC03692791