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PUBCHEM-ZINC04661389

 MMsINC code: MMs03149030
Type: Neutral
Formula: C18H23N5O4
SMILES:   O=C1N(CN2CCN(CC2)c2ccc([N+](=O)[O-])cc2)C(=O)N2C1CCCC2
InChI:   InChI=1/C18H23N5O4/c24-17-16-3-1-2-8-21(16)18(25)22(17)13-19-9-11-20(12-10-19)14-4-6-15(7-5-14)23(26)27/h4-7,16H,1-3,8-13H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=113.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -2.94686  SlogP: 1.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744435  Sterimol/B1: 2.72101  Sterimol/B2: 3.34995  Sterimol/B3: 4.75708
  Sterimol/B4: 5.60347  Sterimol/L: 18.8845 
 
 Surface and Volume Properties
  Accessible surface: 614.237  Positive charged surface: 403.812  Negative charged surface: 210.424  Volume: 337.5
  Hydrophobic surface: 447.251  Hydrophilic surface: 166.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.