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AURORAFEINCHEMIE-ZINC02110171

 MMsINC code: MMs00450345
Type: Ionized
Formula: C23H32NO+
SMILES:   O1CCC(CC1(C)C)(CC[NH2+]C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-19(20-10-6-4-7-11-20)24-16-14-23(21-12-8-5-9-13-21)15-17-25-22(2,3)18-23/h4-13,19,24H,14-18H2,1-3H3/p+1/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.515 g/mol  logS: -4.5579  SlogP: 4.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164032  Sterimol/B1: 2.20867  Sterimol/B2: 4.05953  Sterimol/B3: 6.4924
  Sterimol/B4: 8.53352  Sterimol/L: 15.6998 
 
 Surface and Volume Properties
  Accessible surface: 638.253  Positive charged surface: 427.887  Negative charged surface: 210.366  Volume: 378.25
  Hydrophobic surface: 567.965  Hydrophilic surface: 70.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00450344
AURORAFEINCHEMIE-ZINC02110171