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AURORAFEINCHEMIE-ZINC04072756

 MMsINC code: MMs00466173
Type: Ionized
Formula: C25H30NO+
SMILES:   O(CC([NH2+]CCC(c1ccccc1)c1ccccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C25H29NO/c1-20-10-9-15-24(18-20)27-19-21(2)26-17-16-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,21,25-26H,16-17,19H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.521 g/mol  logS: -5.65254  SlogP: 4.54792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833057  Sterimol/B1: 3.55096  Sterimol/B2: 3.86838  Sterimol/B3: 5.04133
  Sterimol/B4: 7.98131  Sterimol/L: 17.0769 
 
 Surface and Volume Properties
  Accessible surface: 720.727  Positive charged surface: 458.871  Negative charged surface: 261.857  Volume: 400.5
  Hydrophobic surface: 684.89  Hydrophilic surface: 35.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs00466172
AURORAFEINCHEMIE-ZINC04072756