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CHEMDIV-ZINC06807114

 MMsINC code: MMs01034591
Type: Neutral
Formula: C22H27N5O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C22H27N5O2/c1-18-20(21(28)23-10-7-11-25-14-16-29-17-15-25)22(26-12-5-6-13-26)27(24-18)19-8-3-2-4-9-19/h2-6,8-9,12-13H,7,10-11,14-17H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=104.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -2.8618  SlogP: 2.42352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646546  Sterimol/B1: 2.28807  Sterimol/B2: 3.86859  Sterimol/B3: 4.70317
  Sterimol/B4: 9.29883  Sterimol/L: 19.7215 
 
 Surface and Volume Properties
  Accessible surface: 691.65  Positive charged surface: 470.956  Negative charged surface: 220.694  Volume: 392.875
  Hydrophobic surface: 606.39  Hydrophilic surface: 85.26
 
 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


MMs01034592
CHEMDIV-ZINC06807114