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IBS-ZINC02296522

 MMsINC code: MMs01826466
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)=45.8077 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: 0.136969  Sterimol/B1: 2.12943  Sterimol/B2: 4.2262  Sterimol/B3: 6.46527
  Sterimol/B4: 6.83714  Sterimol/L: 16.2183 
 
 Surface and Volume Properties
  Accessible surface: 617.777  Positive charged surface: 371.339  Negative charged surface: 246.438  Volume: 335.75
  Hydrophobic surface: 578.947  Hydrophilic surface: 38.83
 
 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:


MMs01826465
IBS-ZINC02296522