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PUBCHEM-ZINC02181887

 MMsINC code: MMs02882418
Type: Ionized
Formula: C19H27ClN3O3+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCNCC(O)C
InChI:   InChI=1/C19H26ClN3O3/c1-14(24)10-21-7-8-22-11-15-3-5-17(18(9-15)25-2)26-13-16-4-6-19(20)23-12-16/h3-6,9,12,14,21-22,24H,7-8,10-11,13H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.896 g/mol  logS: -2.64867  SlogP: 1.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537091  Sterimol/B1: 2.63385  Sterimol/B2: 2.85301  Sterimol/B3: 5.70401
  Sterimol/B4: 6.79807  Sterimol/L: 24.0268 
 
 Surface and Volume Properties
  Accessible surface: 721.077  Positive charged surface: 510.676  Negative charged surface: 210.401  Volume: 371.625
  Hydrophobic surface: 578.518  Hydrophilic surface: 142.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02882417
PUBCHEM-ZINC02181887