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APOLLO-ZINC00165715

 MMsINC code: MMs00047850
Type: Neutral
Formula: C12H18N3+
SMILES:   [nH+]1ccn(c1)CCCn1c(ccc1C)C
InChI:   InChI=1/C12H17N3/c1-11-4-5-12(2)15(11)8-3-7-14-9-6-13-10-14/h4-6,9-10H,3,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -0.81884  SlogP: 2.34364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107424  Sterimol/B1: 2.23934  Sterimol/B2: 3.06911  Sterimol/B3: 3.32975
  Sterimol/B4: 7.22212  Sterimol/L: 12.9018 
 
 Surface and Volume Properties
  Accessible surface: 454.354  Positive charged surface: 354.862  Negative charged surface: 99.4915  Volume: 226.25
  Hydrophobic surface: 336.979  Hydrophilic surface: 117.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00047851
APOLLO-ZINC00165715