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NCID-ZINC04721600

 MMsINC code: MMs02397148
Type: Neutral
Formula: C23H26N4O9
SMILES:   O1CCN(CC1)Cc1cc(cc([N+](=O)[O-])c1O)C(=O)c1cc(CN2CCOCC2)c(O)
c([N+](=O)[O-])c1
InChI:   InChI=1/C23H26N4O9/c28-21(15-9-17(13-24-1-5-35-6-2-24)22(29)19(11-15)26(31)32)16-10-18(14-25-3-7-36-8-4-25)23(30)20(12-16)27(33)34/h9-12,29-30H,1-8,13-14H2

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Potential Energy
Epot(MMFF94)=196.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.48 g/mol  logS: -4.64011  SlogP: 2.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09092  Sterimol/B1: 3.34382  Sterimol/B2: 3.45934  Sterimol/B3: 6.62184
  Sterimol/B4: 6.70526  Sterimol/L: 20.7438 
 
 Surface and Volume Properties
  Accessible surface: 740.129  Positive charged surface: 500.585  Negative charged surface: 239.544  Volume: 430.875
  Hydrophobic surface: 463.942  Hydrophilic surface: 276.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02397149
NCID-ZINC04721600