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PUBCHEM-ZINC02020583

 MMsINC code: MMs02855885
Type: Ionized
Formula: C21H30N+
SMILES:   [NH+]1(CCCCC1)C1(C2CC3CC1CC(C2)C3)c1ccccc1
InChI:   InChI=1/C21H29N/c1-3-7-18(8-4-1)21(22-9-5-2-6-10-22)19-12-16-11-17(14-19)15-20(21)13-16/h1,3-4,7-8,16-17,19-20H,2,5-6,9-15H2/p+1/t16-,17+,19-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.478 g/mol  logS: -4.68713  SlogP: 3.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348728  Sterimol/B1: 2.5266  Sterimol/B2: 3.68399  Sterimol/B3: 3.68605
  Sterimol/B4: 9.05463  Sterimol/L: 11.7571 
 
 Surface and Volume Properties
  Accessible surface: 512.444  Positive charged surface: 399.04  Negative charged surface: 113.404  Volume: 322.5
  Hydrophobic surface: 505.999  Hydrophilic surface: 6.4449999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02855884
PUBCHEM-ZINC02020583