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PUBCHEM-ZINC03644723

 MMsINC code: MMs03032504
Type: Neutral
Formula: C19H26N4
SMILES:   [nH]1c2c(c3c1cccc3)c(ncc2C)NCCCN(CC)CC
InChI:   InChI=1/C19H26N4/c1-4-23(5-2)12-8-11-20-19-17-15-9-6-7-10-16(15)22-18(17)14(3)13-21-19/h6-7,9-10,13,22H,4-5,8,11-12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -3.28559  SlogP: 4.16832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386482  Sterimol/B1: 2.22164  Sterimol/B2: 4.17241  Sterimol/B3: 5.16303
  Sterimol/B4: 7.50705  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 620.019  Positive charged surface: 436.202  Negative charged surface: 171.264  Volume: 330.125
  Hydrophobic surface: 535.28  Hydrophilic surface: 84.739
 
 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


MMs03032505
PUBCHEM-ZINC03644723