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CHEMDIV-ZINC06799609

 MMsINC code: MMs01028067
Type: Neutral
Formula: C19H29N5O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C19H29N5O2/c1-14-10-15(2)12-22(11-14)8-5-7-20-18(25)13-24-19(26)17-6-4-9-23(17)16(3)21-24/h4,6,9,14-15H,5,7-8,10-13H2,1-3H3,(H,20,25)/t14-,15+

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Potential Energy
Epot(MMFF94)=70.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -2.09529  SlogP: 1.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362194  Sterimol/B1: 2.44099  Sterimol/B2: 2.60774  Sterimol/B3: 5.37993
  Sterimol/B4: 6.56235  Sterimol/L: 20.807 
 
 Surface and Volume Properties
  Accessible surface: 676.479  Positive charged surface: 482.666  Negative charged surface: 193.813  Volume: 364.625
  Hydrophobic surface: 506.465  Hydrophilic surface: 170.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01028068
CHEMDIV-ZINC06799609