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PUBCHEM-ZINC05140835

 MMsINC code: MMs03212532
Type: Neutral
Formula: C18H20N4
SMILES:   n1c2c(cc3c(c2)cccc3)c(NN2CCN(CC2)C)cc1
InChI:   InChI=1/C18H20N4/c1-21-8-10-22(11-9-21)20-17-6-7-19-18-13-15-5-3-2-4-14(15)12-16(17)18/h2-7,12-13H,8-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -3.28579  SlogP: 2.9623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438253  Sterimol/B1: 3.57222  Sterimol/B2: 3.61097  Sterimol/B3: 4.03481
  Sterimol/B4: 6.26309  Sterimol/L: 17.1129 
 
 Surface and Volume Properties
  Accessible surface: 545.757  Positive charged surface: 401.529  Negative charged surface: 128.087  Volume: 300.5
  Hydrophobic surface: 515.52  Hydrophilic surface: 30.237
 
 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


MMs03212533
PUBCHEM-ZINC05140835