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CHEMDIV-ZINC00091107

 MMsINC code: MMs00831995
Type: Neutral
Formula: C17H23N2+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C)CC
InChI:   InChI=1/C17H22N2/c1-3-18-9-10-19-15-8-7-12(2)11-14(15)13-5-4-6-16(18)17(13)19/h7-8,11,16H,3-6,9-10H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -3.10615  SlogP: 2.60739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496744  Sterimol/B1: 2.09359  Sterimol/B2: 3.75409  Sterimol/B3: 4.08615
  Sterimol/B4: 5.79839  Sterimol/L: 15.0969 
 
 Surface and Volume Properties
  Accessible surface: 490.61  Positive charged surface: 367.809  Negative charged surface: 117.826  Volume: 276.25
  Hydrophobic surface: 445.194  Hydrophilic surface: 45.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00831996
CHEMDIV-ZINC00091107