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COMGENEX-ZINC06688923

 MMsINC code: MMs01183986
Type: Neutral
Formula: C23H34N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)CC(C)C
InChI:   InChI=1/C23H34N4O2/c1-19(2)16-23(28)27(11-10-25-12-14-29-15-13-25)18-22-24-8-9-26(22)17-21-6-4-20(3)5-7-21/h4-9,19H,10-18H2,1-3H3

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Potential Energy
Epot(MMFF94)=96.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -3.42583  SlogP: 3.47952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186423  Sterimol/B1: 2.20977  Sterimol/B2: 2.31304  Sterimol/B3: 8.35614
  Sterimol/B4: 10.647  Sterimol/L: 16.6872 
 
 Surface and Volume Properties
  Accessible surface: 715.225  Positive charged surface: 538.837  Negative charged surface: 176.388  Volume: 417.25
  Hydrophobic surface: 613.97  Hydrophilic surface: 101.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01183987
COMGENEX-ZINC06688923