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OAKWOOD-ZINC02580966

 MMsINC code: MMs02546970
Type: Tautomer
Formula: C14H23ClN2+2
SMILES:   Clc1ccc(cc1)C([NH2+]C)CC[NH+]1CCCC1
InChI:   InChI=1/C14H21ClN2/c1-16-14(8-11-17-9-2-3-10-17)12-4-6-13(15)7-5-12/h4-7,14,16H,2-3,8-11H2,1H3/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.805 g/mol  logS: -2.46293  SlogP: 0.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115192  Sterimol/B1: 2.21257  Sterimol/B2: 2.51151  Sterimol/B3: 4.28459
  Sterimol/B4: 7.47096  Sterimol/L: 15.6409 
 
 Surface and Volume Properties
  Accessible surface: 515.751  Positive charged surface: 375.375  Negative charged surface: 140.377  Volume: 272.125
  Hydrophobic surface: 444.019  Hydrophilic surface: 71.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02546969
OAKWOOD-ZINC02580966