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NCID-ZINC04991172

 MMsINC code: MMs02425037
Type: Neutral
Formula: C19H23N3O
SMILES:   O(C)c1cc2c(nc3c(cccc3)c2NCCCN(C)C)cc1
InChI:   InChI=1/C19H23N3O/c1-22(2)12-6-11-20-19-15-7-4-5-8-17(15)21-18-10-9-14(23-3)13-16(18)19/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.7666  SlogP: 3.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550253  Sterimol/B1: 2.26789  Sterimol/B2: 4.07493  Sterimol/B3: 6.7155
  Sterimol/B4: 7.68529  Sterimol/L: 14.7378 
 
 Surface and Volume Properties
  Accessible surface: 590.639  Positive charged surface: 443.854  Negative charged surface: 138.142  Volume: 320.75
  Hydrophobic surface: 533.702  Hydrophilic surface: 56.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02425038
NCID-ZINC04991172