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NANOSIN-ZINC04258013

 MMsINC code: MMs02205624
Type: Ionized
Formula: C20H37N4O6-
SMILES:   O=C(NCCC(C)C)CN(CC[NH+](CC(=O)NCCC(C)C)CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C20H38N4O6/c1-15(2)5-7-21-17(25)11-23(13-19(27)28)9-10-24(14-20(29)30)12-18(26)22-8-6-16(3)4/h15-16H,5-14H2,1-4H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/p-1

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Potential Energy
Epot(MMFF94)=72.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.538 g/mol  logS: -3.33849  SlogP: -4.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450646  Sterimol/B1: 3.15833  Sterimol/B2: 5.65681  Sterimol/B3: 6.21939
  Sterimol/B4: 8.55483  Sterimol/L: 20.3816 
 
 Surface and Volume Properties
  Accessible surface: 770.791  Positive charged surface: 534.041  Negative charged surface: 236.749  Volume: 431.5
  Hydrophobic surface: 464.267  Hydrophilic surface: 306.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02205623
NANOSIN-ZINC04258013