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IFLAB-ZINC05258763

 MMsINC code: MMs02087803
Type: Neutral
Formula: C18H28N4O6
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCN(CC)CC)C(O)=O)cc1
InChI:   InChI=1/C18H28N4O6/c1-4-21(5-2)10-9-19-15(18(24)25)12-17(23)20-14-8-7-13(28-6-3)11-16(14)22(26)27/h7-8,11,15,19H,4-6,9-10,12H2,1-3H3,(H,20,23)(H,24,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=102.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -2.9518  SlogP: 1.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930639  Sterimol/B1: 2.14677  Sterimol/B2: 2.70746  Sterimol/B3: 6.09737
  Sterimol/B4: 9.79898  Sterimol/L: 17.8209 
 
 Surface and Volume Properties
  Accessible surface: 704.075  Positive charged surface: 468.353  Negative charged surface: 235.722  Volume: 372.875
  Hydrophobic surface: 437.495  Hydrophilic surface: 266.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.