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PUBCHEM-ZINC06545232

 MMsINC code: MMs03788719
Type: Neutral
Formula: C24H32N2O
SMILES:   O(C)c1cc(NC2CCN(CC2)C2CCC(CC2)c2ccccc2)ccc1
InChI:   InChI=1/C24H32N2O/c1-27-24-9-5-8-22(18-24)25-21-14-16-26(17-15-21)23-12-10-20(11-13-23)19-6-3-2-4-7-19/h2-9,18,20-21,23,25H,10-17H2,1H3/t20-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -4.65529  SlogP: 5.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339795  Sterimol/B1: 3.51766  Sterimol/B2: 3.51819  Sterimol/B3: 3.52891
  Sterimol/B4: 5.58735  Sterimol/L: 22.7799 
 
 Surface and Volume Properties
  Accessible surface: 669.638  Positive charged surface: 490.644  Negative charged surface: 178.993  Volume: 388.125
  Hydrophobic surface: 642.998  Hydrophilic surface: 26.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03788720
PUBCHEM-ZINC06545232