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PUBCHEM-ZINC05688933

 MMsINC code: MMs03349305
Type: Neutral
Formula: C18H25N3
SMILES:   n1c2c(CCCCC2)c(NCCN(C)C)c2c1cccc2
InChI:   InChI=1/C18H25N3/c1-21(2)13-12-19-18-14-8-4-3-5-10-16(14)20-17-11-7-6-9-15(17)18/h6-7,9,11H,3-5,8,10,12-13H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -3.2718  SlogP: 3.47714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088483  Sterimol/B1: 2.89066  Sterimol/B2: 3.2926  Sterimol/B3: 3.32503
  Sterimol/B4: 9.37937  Sterimol/L: 13.2613 
 
 Surface and Volume Properties
  Accessible surface: 546.417  Positive charged surface: 419.665  Negative charged surface: 121.902  Volume: 302.375
  Hydrophobic surface: 511.753  Hydrophilic surface: 34.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03349306
PUBCHEM-ZINC05688933