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PUBCHEM-ZINC05456312

 MMsINC code: MMs03274830
Type: Ionized
Formula: C17H24Cl2N+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C17H23Cl2N/c1-16(2)12-6-7-17(16,3)15(9-12)20-10-11-4-5-13(18)14(19)8-11/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/p+1/t12-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.292 g/mol  logS: -5.37265  SlogP: 4.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135995  Sterimol/B1: 2.29745  Sterimol/B2: 3.42803  Sterimol/B3: 5.46661
  Sterimol/B4: 5.50281  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 540.21  Positive charged surface: 306.294  Negative charged surface: 233.916  Volume: 308
  Hydrophobic surface: 485.447  Hydrophilic surface: 54.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03274829
PUBCHEM-ZINC05456312