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PUBCHEM-ZINC03738058

 MMsINC code: MMs03065086
Type: Ionized
Formula: C25H25N2O2+
SMILES:   O(c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c1-2-28-20-12-13-23-22(16-20)21-14-15-26-24(25(21)27-23)17-8-10-19(11-9-17)29-18-6-4-3-5-7-18/h3-13,16,24,26-27H,2,14-15H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.487 g/mol  logS: -5.65588  SlogP: 4.66327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362389  Sterimol/B1: 3.25831  Sterimol/B2: 3.72206  Sterimol/B3: 3.8704
  Sterimol/B4: 8.3912  Sterimol/L: 21.249 
 
 Surface and Volume Properties
  Accessible surface: 702.361  Positive charged surface: 474.702  Negative charged surface: 221.911  Volume: 392.5
  Hydrophobic surface: 617.37  Hydrophilic surface: 84.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs03065085
PUBCHEM-ZINC03738058