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CHEMDIV-ZINC02965247

 MMsINC code: MMs00899288
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCCN1CCCCC1
InChI:   InChI=1/C21H28N4O2/c1-17-6-8-18(9-7-17)19-10-11-21(27)25(23-19)16-20(26)22-12-5-15-24-13-3-2-4-14-24/h6-11H,2-5,12-16H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=85.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -4.11802  SlogP: 2.08972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264619  Sterimol/B1: 2.11336  Sterimol/B2: 3.36487  Sterimol/B3: 3.52596
  Sterimol/B4: 8.99434  Sterimol/L: 21.6697 
 
 Surface and Volume Properties
  Accessible surface: 698.538  Positive charged surface: 485.766  Negative charged surface: 212.772  Volume: 372.25
  Hydrophobic surface: 598.357  Hydrophilic surface: 100.181
 
 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


MMs00899289
CHEMDIV-ZINC02965247