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PUBCHEM-ZINC03729964

 MMsINC code: MMs03060500
Type: Neutral
Formula: C22H30N2O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCNCC1)CCCC
InChI:   InChI=1/C22H30N2O/c1-2-3-12-22(24-15-13-23-14-16-24)20-10-7-11-21(17-20)25-18-19-8-5-4-6-9-19/h4-11,17,22-23H,2-3,12-16,18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -4.54981  SlogP: 4.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845142  Sterimol/B1: 2.49176  Sterimol/B2: 3.33942  Sterimol/B3: 5.05865
  Sterimol/B4: 10.5692  Sterimol/L: 17.8139 
 
 Surface and Volume Properties
  Accessible surface: 663.029  Positive charged surface: 482.688  Negative charged surface: 180.341  Volume: 366.75
  Hydrophobic surface: 597.342  Hydrophilic surface: 65.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03060501
PUBCHEM-ZINC03729964