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NCID-ZINC05046314

 MMsINC code: MMs02431770
Type: Neutral
Formula: C21H26N+
SMILES:   [NH+]1(C)C(C)C(CCC1C)=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25N/c1-16-14-15-20(17(2)22(16)3)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.446 g/mol  logS: -4.41179  SlogP: 3.39129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225043  Sterimol/B1: 3.14184  Sterimol/B2: 3.17951  Sterimol/B3: 4.69879
  Sterimol/B4: 8.42252  Sterimol/L: 12.7778 
 
 Surface and Volume Properties
  Accessible surface: 544.86  Positive charged surface: 379.138  Negative charged surface: 165.722  Volume: 328.125
  Hydrophobic surface: 492.897  Hydrophilic surface: 51.963
 
 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


MMs02431771
NCID-ZINC05046314