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NCID-ZINC01688535

 MMsINC code: MMs02321134
Type: Neutral
Formula: C21H24N+
SMILES:   [NH+]1(C2CC(=CC1CCC2)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H23N/c1-3-8-17(9-4-1)16-22-20-12-7-13-21(22)15-19(14-20)18-10-5-2-6-11-18/h1-6,8-11,14,20-21H,7,12-13,15-16H2/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.43 g/mol  logS: -4.30016  SlogP: 3.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116602  Sterimol/B1: 3.46698  Sterimol/B2: 3.97868  Sterimol/B3: 4.0399
  Sterimol/B4: 7.09556  Sterimol/L: 15.7163 
 
 Surface and Volume Properties
  Accessible surface: 553.279  Positive charged surface: 364.677  Negative charged surface: 188.602  Volume: 318.5
  Hydrophobic surface: 544.452  Hydrophilic surface: 8.827
 
 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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Ions/Tautomers related molecules


MMs02321135
NCID-ZINC01688535