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AURORAFEINCHEMIE-ZINC04072763

 MMsINC code: MMs00466187
Type: Ionized
Formula: C24H28NO+
SMILES:   O(CC([NH2+]CCC(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H27NO/c1-20(19-26-23-15-9-4-10-16-23)25-18-17-24(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,20,24-25H,17-19H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.494 g/mol  logS: -5.17862  SlogP: 4.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121051  Sterimol/B1: 3.15708  Sterimol/B2: 3.2478  Sterimol/B3: 5.93732
  Sterimol/B4: 8.40774  Sterimol/L: 17.8808 
 
 Surface and Volume Properties
  Accessible surface: 684.249  Positive charged surface: 431.037  Negative charged surface: 253.212  Volume: 383.25
  Hydrophobic surface: 649.676  Hydrophilic surface: 34.573
 
 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:


MMs00466186
AURORAFEINCHEMIE-ZINC04072763