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CHEMBLOCK-ZINC02199740

 MMsINC code: MMs00530476
Type: Ionized
Formula: C14H21Cl2N2+
SMILES:   Clc1cc(Cl)ccc1CNCC1[NH+](CCC1)CC
InChI:   InChI=1/C14H20Cl2N2/c1-2-18-7-3-4-13(18)10-17-9-11-5-6-12(15)8-14(11)16/h5-6,8,13,17H,2-4,7,9-10H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.242 g/mol  logS: -3.34705  SlogP: 2.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080254  Sterimol/B1: 2.65702  Sterimol/B2: 3.24174  Sterimol/B3: 3.88026
  Sterimol/B4: 6.48544  Sterimol/L: 16.4172 
 
 Surface and Volume Properties
  Accessible surface: 541.679  Positive charged surface: 329.516  Negative charged surface: 212.163  Volume: 282.25
  Hydrophobic surface: 488.709  Hydrophilic surface: 52.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00530474
CHEMBLOCK-ZINC02199740