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CHEMDIV-ZINC06799604

 MMsINC code: MMs01028057
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCN1CCCCCC1
InChI:   InChI=1/C18H27N5O2/c1-15-20-23(18(25)16-8-6-13-22(15)16)14-17(24)19-9-7-12-21-10-4-2-3-5-11-21/h6,8,13H,2-5,7,9-12,14H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=80.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -1.89352  SlogP: 1.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424209  Sterimol/B1: 2.15116  Sterimol/B2: 3.02105  Sterimol/B3: 4.29299
  Sterimol/B4: 6.90576  Sterimol/L: 20.2738 
 
 Surface and Volume Properties
  Accessible surface: 643.095  Positive charged surface: 462.874  Negative charged surface: 180.221  Volume: 344.375
  Hydrophobic surface: 515.317  Hydrophilic surface: 127.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01028058
CHEMDIV-ZINC06799604