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NCID-ZINC04429823

 MMsINC code: MMs02387782
Type: Ionized
Formula: C16H28ClN3+2
SMILES:   Clc1cc(ccc1)C[NH+](CCNCC1[NH+](CCC1)C)C
InChI:   InChI=1/C16H26ClN3/c1-19(13-14-5-3-6-15(17)11-14)10-8-18-12-16-7-4-9-20(16)2/h3,5-6,11,16,18H,4,7-10,12-13H2,1-2H3/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.874 g/mol  logS: -2.15905  SlogP: -0.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610042  Sterimol/B1: 2.14182  Sterimol/B2: 2.55518  Sterimol/B3: 5.35097
  Sterimol/B4: 6.43017  Sterimol/L: 18.3453 
 
 Surface and Volume Properties
  Accessible surface: 598.985  Positive charged surface: 452.147  Negative charged surface: 146.838  Volume: 321.375
  Hydrophobic surface: 519.98  Hydrophilic surface: 79.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02387780
NCID-ZINC04429823