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CHEMDIV-ZINC02943900

 MMsINC code: MMs00896125
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCCN1CCCC1
InChI:   InChI=1/C22H24N4O3/c1-29-19-11-5-4-10-18(19)26-22(28)17-9-3-2-8-16(17)20(24-26)21(27)23-12-15-25-13-6-7-14-25/h2-5,8-11H,6-7,12-15H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=140.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.58254  SlogP: 2.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763934  Sterimol/B1: 2.31156  Sterimol/B2: 3.58045  Sterimol/B3: 6.53363
  Sterimol/B4: 10.4373  Sterimol/L: 16.2244 
 
 Surface and Volume Properties
  Accessible surface: 682.856  Positive charged surface: 482.544  Negative charged surface: 200.313  Volume: 378.375
  Hydrophobic surface: 602.937  Hydrophilic surface: 79.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00896126
CHEMDIV-ZINC02943900