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PUBCHEM-ZINC05847427

 MMsINC code: MMs03414553
Type: Neutral
Formula: C19H23N3
SMILES:   n1c2c(cccc2)c(NCCN(CC)CC)c2c1cccc2
InChI:   InChI=1/C19H23N3/c1-3-22(4-2)14-13-20-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12H,3-4,13-14H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -4.16887  SlogP: 4.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104614  Sterimol/B1: 2.336  Sterimol/B2: 4.43421  Sterimol/B3: 5.10949
  Sterimol/B4: 7.57576  Sterimol/L: 13.7205 
 
 Surface and Volume Properties
  Accessible surface: 570.211  Positive charged surface: 368.018  Negative charged surface: 193.052  Volume: 313.5
  Hydrophobic surface: 481.95  Hydrophilic surface: 88.261
 
 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


MMs03414554
PUBCHEM-ZINC05847427