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PUBCHEM-ZINC05962769

 MMsINC code: MMs03463043
Type: Ionized
Formula: C21H41N4O4+
SMILES:   O=C(NC(CC(C)C)C(=O)NC(CC(C)C)C=O)C(NC(=O)C([NH3+])C)CC(C)C
InChI:   InChI=1/C21H40N4O4/c1-12(2)8-16(11-26)23-20(28)17(9-13(3)4)25-21(29)18(10-14(5)6)24-19(27)15(7)22/h11-18H,8-10,22H2,1-7H3,(H,23,28)(H,24,27)(H,25,29)/p+1/t15-,16-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=61.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.583 g/mol  logS: -4.81324  SlogP: 0.4084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759027  Sterimol/B1: 2.51084  Sterimol/B2: 2.7424  Sterimol/B3: 4.85133
  Sterimol/B4: 10.8257  Sterimol/L: 17.676 
 
 Surface and Volume Properties
  Accessible surface: 772.723  Positive charged surface: 570.654  Negative charged surface: 202.069  Volume: 438.375
  Hydrophobic surface: 471.575  Hydrophilic surface: 301.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs03463042
PUBCHEM-ZINC05962769