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CHEMDIV-ZINC04872939

 MMsINC code: MMs00959007
Type: Neutral
Formula: C23H44N4O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCCCN1CCN(CC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C23H44N4O2/c1-5-19(4)21(25-22(28)20-10-8-18(3)9-11-20)23(29)24-12-7-13-27-16-14-26(6-2)15-17-27/h18-21H,5-17H2,1-4H3,(H,24,29)(H,25,28)/t18-,19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=86.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.631 g/mol  logS: -4.02499  SlogP: 2.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582047  Sterimol/B1: 1.969  Sterimol/B2: 4.40215  Sterimol/B3: 4.47069
  Sterimol/B4: 8.86872  Sterimol/L: 21.4386 
 
 Surface and Volume Properties
  Accessible surface: 769.311  Positive charged surface: 616.407  Negative charged surface: 152.904  Volume: 441.625
  Hydrophobic surface: 621.453  Hydrophilic surface: 147.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00959008
CHEMDIV-ZINC04872939