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FDA-ZINC01530657

 MMsINC code: MMs01725514
Type: Ionized
Formula: C21H29ClN2O2+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)CCOCCO)c1ccccc1
InChI:   InChI=1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.928 g/mol  logS: -3.69657  SlogP: 0.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178776  Sterimol/B1: 2.30544  Sterimol/B2: 3.8242  Sterimol/B3: 5.01077
  Sterimol/B4: 10.6736  Sterimol/L: 14.9052 
 
 Surface and Volume Properties
  Accessible surface: 670.863  Positive charged surface: 457.824  Negative charged surface: 213.038  Volume: 382.625
  Hydrophobic surface: 597.073  Hydrophilic surface: 73.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01725513
FDA-ZINC01530657