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PUBCHEM-ZINC06256371

 MMsINC code: MMs03641849
Type: Neutral
Formula: C17H22N4
SMILES:   n1c(cccc1C)C(N1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C17H22N4/c1-13-6-7-15(19-12-13)17(21-10-8-18-9-11-21)16-5-3-4-14(2)20-16/h3-7,12,17-18H,8-11H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -1.20343  SlogP: 2.18354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227097  Sterimol/B1: 3.26162  Sterimol/B2: 4.95211  Sterimol/B3: 5.33307
  Sterimol/B4: 6.47213  Sterimol/L: 13.0203 
 
 Surface and Volume Properties
  Accessible surface: 542.422  Positive charged surface: 407.505  Negative charged surface: 134.917  Volume: 296.375
  Hydrophobic surface: 506.038  Hydrophilic surface: 36.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03641850
PUBCHEM-ZINC06256371