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NCID-ZINC01563113

 MMsINC code: MMs02224925
Type: Neutral
Formula: C17H21N3+2
SMILES:   [nH+]1c2cc(C)c(cc2[nH]c1CC[n+]1ccc(cc1)C)C
InChI:   InChI=1/C17H20N3/c1-12-4-7-20(8-5-12)9-6-17-18-15-10-13(2)14(3)11-16(15)19-17/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,18,19)/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -3.47462  SlogP: 2.70383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155699  Sterimol/B1: 2.46876  Sterimol/B2: 3.02159  Sterimol/B3: 4.04801
  Sterimol/B4: 4.05061  Sterimol/L: 17.8415 
 
 Surface and Volume Properties
  Accessible surface: 549.621  Positive charged surface: 399.164  Negative charged surface: 150.457  Volume: 287.375
  Hydrophobic surface: 450.405  Hydrophilic surface: 99.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs02224926
NCID-ZINC01563113