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NCID-ZINC01742722

 MMsINC code: MMs02359863
Type: Neutral
Formula: C20H26N+
SMILES:   [NH2+](CC1C(C1c1ccccc1)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C20H25N/c1-20(2,3)21-14-17-18(15-10-6-4-7-11-15)19(17)16-12-8-5-9-13-16/h4-13,17-19,21H,14H2,1-3H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.435 g/mol  logS: -3.94775  SlogP: 3.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201087  Sterimol/B1: 2.70064  Sterimol/B2: 3.94516  Sterimol/B3: 4.63615
  Sterimol/B4: 8.80023  Sterimol/L: 13.9267 
 
 Surface and Volume Properties
  Accessible surface: 588.748  Positive charged surface: 373.069  Negative charged surface: 215.679  Volume: 324.375
  Hydrophobic surface: 525.994  Hydrophilic surface: 62.754
 
 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


MMs02359864
NCID-ZINC01742722