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OAKWOOD-ZINC04254300

 MMsINC code: MMs02550126
Type: Ionized
Formula: C23H34NO+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH2+]C(C)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H33NO/c1-16(18-11-9-8-10-12-18)24-15-17-13-19(22(2,3)4)21(25)20(14-17)23(5,6)7/h8-14,16,24-25H,15H2,1-7H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.531 g/mol  logS: -6.24641  SlogP: 5.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142489  Sterimol/B1: 2.36362  Sterimol/B2: 3.96635  Sterimol/B3: 6.06276
  Sterimol/B4: 8.41078  Sterimol/L: 15.0382 
 
 Surface and Volume Properties
  Accessible surface: 665.8  Positive charged surface: 462.182  Negative charged surface: 203.618  Volume: 388.75
  Hydrophobic surface: 533.241  Hydrophilic surface: 132.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02550125
OAKWOOD-ZINC04254300