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PUBCHEM-ZINC05929946

 MMsINC code: MMs03448794
Type: Neutral
Formula: C16H22N4
SMILES:   n1ccccc1C(NCCNC(C)c1ncccc1)C
InChI:   InChI=1/C16H22N4/c1-13(15-7-3-5-9-19-15)17-11-12-18-14(2)16-8-4-6-10-20-16/h3-10,13-14,17-18H,11-12H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -1.1042  SlogP: 2.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812416  Sterimol/B1: 1.98132  Sterimol/B2: 3.42289  Sterimol/B3: 5.18152
  Sterimol/B4: 5.49872  Sterimol/L: 17.4695 
 
 Surface and Volume Properties
  Accessible surface: 573.167  Positive charged surface: 410.644  Negative charged surface: 162.523  Volume: 291.5
  Hydrophobic surface: 495.583  Hydrophilic surface: 77.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03448795
PUBCHEM-ZINC05929946