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CHEMDIV-ZINC04872393

 MMsINC code: MMs00958934
Type: Neutral
Formula: C24H45N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCCN1CCCCC1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C24H45N3O2/c1-18(2)21(23(29)25-14-9-17-27-15-7-6-8-16-27)26-22(28)19-10-12-20(13-11-19)24(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,29)(H,26,28)/t19-,20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=74.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.643 g/mol  logS: -5.43564  SlogP: 3.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435822  Sterimol/B1: 2.16912  Sterimol/B2: 2.80888  Sterimol/B3: 5.52949
  Sterimol/B4: 8.81444  Sterimol/L: 22.5183 
 
 Surface and Volume Properties
  Accessible surface: 770.701  Positive charged surface: 602.159  Negative charged surface: 168.542  Volume: 443.375
  Hydrophobic surface: 627.232  Hydrophilic surface: 143.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00958935
CHEMDIV-ZINC04872393