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IBS-ZINC05268346

 MMsINC code: MMs01935935
Type: Ionized
Formula: C20H30NO+
SMILES:   o1cccc1C(CCC(C)C)CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C20H29NO/c1-16(2)11-12-19(20-10-7-15-22-20)13-14-21-17(3)18-8-5-4-6-9-18/h4-10,15-17,19,21H,11-14H2,1-3H3/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.466 g/mol  logS: -5.47356  SlogP: 4.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602092  Sterimol/B1: 3.55244  Sterimol/B2: 3.90343  Sterimol/B3: 4.01021
  Sterimol/B4: 7.27909  Sterimol/L: 18.0037 
 
 Surface and Volume Properties
  Accessible surface: 639.665  Positive charged surface: 431.674  Negative charged surface: 207.991  Volume: 343.5
  Hydrophobic surface: 563.094  Hydrophilic surface: 76.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01935934
IBS-ZINC05268346