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PUBCHEM-ZINC05599195

 MMsINC code: MMs03319190
Type: Ionized
Formula: C20H26N2O2
SMILES:   OC1(n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1)C[O-]
InChI:   InChI=1/C20H25N2O2/c1-2-19-9-5-10-21-11-8-15-14-6-3-4-7-16(14)22(17(15)18(19)21)20(24,12-19)13-23/h3-4,6-7,18,24H,2,5,8-13H2,1H3/q-1/p+1/t18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.17135  SlogP: 2.19987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168699  Sterimol/B1: 3.52558  Sterimol/B2: 4.46556  Sterimol/B3: 5.16325
  Sterimol/B4: 6.8739  Sterimol/L: 14.2419 
 
 Surface and Volume Properties
  Accessible surface: 518.771  Positive charged surface: 357.458  Negative charged surface: 156.532  Volume: 327.5
  Hydrophobic surface: 411.225  Hydrophilic surface: 107.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03319189
PUBCHEM-ZINC05599195