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PUBCHEM-ZINC06026901

 MMsINC code: MMs03501817
Type: Neutral
Formula: C19H23N3
SMILES:   [nH]1c2c(cc(cc2)CC)c(CCCCN)c1-c1ncccc1
InChI:   InChI=1/C19H23N3/c1-2-14-9-10-17-16(13-14)15(7-3-5-11-20)19(22-17)18-8-4-6-12-21-18/h4,6,8-10,12-13,22H,2-3,5,7,11,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -3.89969  SlogP: 4.07364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702123  Sterimol/B1: 2.40162  Sterimol/B2: 3.85489  Sterimol/B3: 5.67834
  Sterimol/B4: 6.7044  Sterimol/L: 14.9436 
 
 Surface and Volume Properties
  Accessible surface: 581.895  Positive charged surface: 408.618  Negative charged surface: 168.751  Volume: 314.625
  Hydrophobic surface: 462.541  Hydrophilic surface: 119.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03501818
PUBCHEM-ZINC06026901