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AURORAFEINCHEMIE-ZINC04072755

 MMsINC code: MMs00466171
Type: Ionized
Formula: C25H30NO+
SMILES:   O(CC([NH2+]CCC(c1ccccc1)c1ccccc1)C)c1ccccc1C
InChI:   InChI=1/C25H29NO/c1-20-11-9-10-16-25(20)27-19-21(2)26-18-17-24(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-16,21,24,26H,17-19H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.521 g/mol  logS: -5.33909  SlogP: 4.54792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141451  Sterimol/B1: 2.73629  Sterimol/B2: 5.62459  Sterimol/B3: 5.94401
  Sterimol/B4: 6.62796  Sterimol/L: 17.9648 
 
 Surface and Volume Properties
  Accessible surface: 700.706  Positive charged surface: 444.203  Negative charged surface: 256.504  Volume: 401.875
  Hydrophobic surface: 668.961  Hydrophilic surface: 31.745
 
 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:


MMs00466170
AURORAFEINCHEMIE-ZINC04072755