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NCID-ZINC06018580

 MMsINC code: MMs02517579
Type: Ionized
Formula: C20H22ClN2O2+
SMILES:   Clc1ccc(cc1)C1(O)N(C2CCCCC2[NH3+])C(=O)c2c1cccc2
InChI:   InChI=1/C20H21ClN2O2/c21-14-11-9-13(10-12-14)20(25)16-6-2-1-5-15(16)19(24)23(20)18-8-4-3-7-17(18)22/h1-2,5-6,9-12,17-18,25H,3-4,7-8,22H2/p+1/t17-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.861 g/mol  logS: -4.52592  SlogP: 2.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285063  Sterimol/B1: 3.17887  Sterimol/B2: 3.74363  Sterimol/B3: 4.88382
  Sterimol/B4: 9.24201  Sterimol/L: 13.8701 
 
 Surface and Volume Properties
  Accessible surface: 563.397  Positive charged surface: 344.376  Negative charged surface: 219.02  Volume: 338.875
  Hydrophobic surface: 465.248  Hydrophilic surface: 98.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02517578
NCID-ZINC06018580