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NCID-ZINC00897977

 MMsINC code: MMs02217980
Type: Neutral
Formula: C18H21N2+
SMILES:   [NH+]12C/C(/C(CC1)C(c1[nH]c3c(c1C2)cccc3)=C)=C\C
InChI:   InChI=1/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/b13-3+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.24629  SlogP: 2.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116104  Sterimol/B1: 2.19035  Sterimol/B2: 4.07847  Sterimol/B3: 4.74901
  Sterimol/B4: 5.33307  Sterimol/L: 15.152 
 
 Surface and Volume Properties
  Accessible surface: 503.88  Positive charged surface: 342.405  Negative charged surface: 156.014  Volume: 284.625
  Hydrophobic surface: 426.367  Hydrophilic surface: 77.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02217981
NCID-ZINC00897977