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IBS-ZINC02296524

 MMsINC code: MMs01826470
Type: Ionized
Formula: C21H24NO+
SMILES:   o1cccc1C(CC[NH2+]C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23NO/c1-17(18-9-4-2-5-10-18)22-15-14-20(21-13-8-16-23-21)19-11-6-3-7-12-19/h2-13,16-17,20,22H,14-15H2,1H3/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.429 g/mol  logS: -4.85337  SlogP: 4.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100825  Sterimol/B1: 3.58981  Sterimol/B2: 3.79994  Sterimol/B3: 4.18437
  Sterimol/B4: 7.21153  Sterimol/L: 16.0962 
 
 Surface and Volume Properties
  Accessible surface: 612.482  Positive charged surface: 371.434  Negative charged surface: 241.048  Volume: 335.125
  Hydrophobic surface: 572.764  Hydrophilic surface: 39.718
 
 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:


MMs01826469
IBS-ZINC02296524