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PUBCHEM-ZINC00785808

 MMsINC code: MMs02738182
Type: Ionized
Formula: C23H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C23H30N2O3/c1-24(16-18-7-5-4-6-8-18)23(26)19-11-13-25(14-12-19)17-20-9-10-21(27-2)15-22(20)28-3/h4-10,15,19H,11-14,16-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.47604  SlogP: 2.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130534  Sterimol/B1: 3.91867  Sterimol/B2: 4.11448  Sterimol/B3: 5.40915
  Sterimol/B4: 7.26467  Sterimol/L: 17.8059 
 
 Surface and Volume Properties
  Accessible surface: 696.489  Positive charged surface: 544.072  Negative charged surface: 152.416  Volume: 402.625
  Hydrophobic surface: 637.241  Hydrophilic surface: 59.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02738181
PUBCHEM-ZINC00785808