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NCID-ZINC01686964

 MMsINC code: MMs02319733
Type: Tautomer
Formula: C16H23N3
SMILES:   n1c2c(ccc(C)c2NCCN(CC)CC)ccc1
InChI:   InChI=1/C16H23N3/c1-4-19(5-2)12-11-18-15-13(3)8-9-14-7-6-10-17-16(14)15/h6-10,18H,4-5,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.48266  SlogP: 3.29692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565777  Sterimol/B1: 2.48172  Sterimol/B2: 3.27035  Sterimol/B3: 4.15588
  Sterimol/B4: 7.60377  Sterimol/L: 13.6507 
 
 Surface and Volume Properties
  Accessible surface: 522.575  Positive charged surface: 372.185  Negative charged surface: 145.135  Volume: 279.875
  Hydrophobic surface: 455.2  Hydrophilic surface: 67.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02319732
NCID-ZINC01686964