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CHEMDIV-ZINC04143347

 MMsINC code: MMs00929146
Type: Ionized
Formula: C20H28N5O2+
SMILES:   O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C20H27N5O2/c1-23-12-14-24(15-13-23)11-5-10-21-19(26)16-25-20(27)9-8-18(22-25)17-6-3-2-4-7-17/h2-4,6-9H,5,10-16H2,1H3,(H,21,26)/p+1

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Potential Energy
Epot(MMFF94)=96.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -2.91229  SlogP: -0.8743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389132  Sterimol/B1: 3.54532  Sterimol/B2: 3.58244  Sterimol/B3: 4.18957
  Sterimol/B4: 6.26537  Sterimol/L: 21.7321 
 
 Surface and Volume Properties
  Accessible surface: 692.566  Positive charged surface: 511.805  Negative charged surface: 180.761  Volume: 373.75
  Hydrophobic surface: 576.949  Hydrophilic surface: 115.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00929145
CHEMDIV-ZINC04143347