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NCID-ZINC01687533

 MMsINC code: MMs02320267
Type: Neutral
Formula: C17H25N3
SMILES:   n1c2c(cccc2NCCCCCNC(C)C)ccc1
InChI:   InChI=1/C17H25N3/c1-14(2)18-11-4-3-5-12-19-16-10-6-8-15-9-7-13-20-17(15)16/h6-10,13-14,18-19H,3-5,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.408 g/mol  logS: -2.79655  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019575  Sterimol/B1: 2.47503  Sterimol/B2: 4.08855  Sterimol/B3: 4.16476
  Sterimol/B4: 5.75757  Sterimol/L: 19.4741 
 
 Surface and Volume Properties
  Accessible surface: 589.942  Positive charged surface: 433.708  Negative charged surface: 150.772  Volume: 299.625
  Hydrophobic surface: 499.929  Hydrophilic surface: 90.013
 
 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


MMs02320268
NCID-ZINC01687533