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NCID-ZINC05922760

 MMsINC code: MMs02511322
Type: Neutral
Formula: C28H30N5O4+
SMILES:   O1CC[N+](CC1)(Cc1ccc([N+](=O)[O-])cc1)CCNC(=O)c1c2nc3c(cccc3
C)c(N)c2ccc1
InChI:   InChI=1/C28H29N5O4/c1-19-4-2-5-22-25(29)23-6-3-7-24(27(23)31-26(19)22)28(34)30-12-13-33(14-16-37-17-15-33)18-20-8-10-21(11-9-20)32(35)36/h2-11H,12-18H2,1H3,(H2-,29,30,31,34)/p+1

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Potential Energy
Epot(MMFF94)=235.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.579 g/mol  logS: -6.4647  SlogP: 4.23022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356796  Sterimol/B1: 2.51378  Sterimol/B2: 3.87623  Sterimol/B3: 4.60956
  Sterimol/B4: 9.49454  Sterimol/L: 21.3768 
 
 Surface and Volume Properties
  Accessible surface: 776.99  Positive charged surface: 471.677  Negative charged surface: 294.776  Volume: 465.375
  Hydrophobic surface: 574.716  Hydrophilic surface: 202.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.