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PUBCHEM-ZINC02006647

 MMsINC code: MMs02846633
Type: Ionized
Formula: C21H29N2O2+
SMILES:   O(C)c1ccc2c(n(c3cc(OC)ccc23)CC[NH+](CC)CC)c1C
InChI:   InChI=1/C21H28N2O2/c1-6-22(7-2)12-13-23-19-14-16(24-4)8-9-17(19)18-10-11-20(25-5)15(3)21(18)23/h8-11,14H,6-7,12-13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -4.20462  SlogP: 3.31122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716642  Sterimol/B1: 2.39405  Sterimol/B2: 2.47377  Sterimol/B3: 4.84501
  Sterimol/B4: 11.9103  Sterimol/L: 14.7732 
 
 Surface and Volume Properties
  Accessible surface: 626.22  Positive charged surface: 466.702  Negative charged surface: 148.288  Volume: 367
  Hydrophobic surface: 560.572  Hydrophilic surface: 65.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02846632
PUBCHEM-ZINC02006647