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MAYBRIDGE-ZINC00846722

 MMsINC code: MMs02147658
Type: Ionized
Formula: C19H23Cl2N2O+
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C19H22Cl2N2O/c1-19(2,3)22-10-14(24)11-23-17-6-4-12(20)8-15(17)16-9-13(21)5-7-18(16)23/h4-9,14,22,24H,10-11H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.312 g/mol  logS: -5.40569  SlogP: 4.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065065  Sterimol/B1: 2.73452  Sterimol/B2: 4.32173  Sterimol/B3: 5.06286
  Sterimol/B4: 7.46708  Sterimol/L: 15.3768 
 
 Surface and Volume Properties
  Accessible surface: 615.92  Positive charged surface: 319.366  Negative charged surface: 286.905  Volume: 351
  Hydrophobic surface: 530.303  Hydrophilic surface: 85.617
 
 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:


MMs02147657
MAYBRIDGE-ZINC00846722