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COMGENEX-ZINC06723825

 MMsINC code: MMs01194568
Type: Neutral
Formula: C24H37N5O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)NC(C)C
InChI:   InChI=1/C24H37N5O2/c1-18(2)26-24(30)29(9-8-27-10-12-31-13-11-27)17-23-25-6-7-28(23)16-22-20(4)14-19(3)15-21(22)5/h6-7,14-15,18H,8-13,16-17H2,1-5H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=96.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -3.62974  SlogP: 3.64166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823491  Sterimol/B1: 3.7812  Sterimol/B2: 4.41271  Sterimol/B3: 5.40948
  Sterimol/B4: 8.23391  Sterimol/L: 19.8698 
 
 Surface and Volume Properties
  Accessible surface: 724.659  Positive charged surface: 553.496  Negative charged surface: 171.163  Volume: 445
  Hydrophobic surface: 629.728  Hydrophilic surface: 94.931
 
 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


MMs01194569
COMGENEX-ZINC06723825