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PUBCHEM-ZINC05763317

 MMsINC code: MMs03376656
Type: Ionized
Formula: C25H30NO2+
SMILES:   O(C)c1cc(ccc1OC)C([NH2+]CCC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H29NO2/c1-19(22-14-15-24(27-2)25(18-22)28-3)26-17-16-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,18-19,23,26H,16-17H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.52 g/mol  logS: -5.20256  SlogP: 4.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124931  Sterimol/B1: 3.19603  Sterimol/B2: 4.54776  Sterimol/B3: 4.71184
  Sterimol/B4: 8.72365  Sterimol/L: 17.8728 
 
 Surface and Volume Properties
  Accessible surface: 725.537  Positive charged surface: 511.935  Negative charged surface: 213.602  Volume: 410
  Hydrophobic surface: 674.767  Hydrophilic surface: 50.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs03376655
PUBCHEM-ZINC05763317