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SPECS-ZINC04661397

 MMsINC code: MMs03942166
Type: Neutral
Formula: C18H23N5O4
SMILES:   O=C1N(CCN2CCN(CC2)c2ccc([N+](=O)[O-])cc2)C(=O)N2C1CCC2
InChI:   InChI=1/C18H23N5O4/c24-17-16-2-1-7-21(16)18(25)22(17)13-10-19-8-11-20(12-9-19)14-3-5-15(6-4-14)23(26)27/h3-6,16H,1-2,7-13H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=155.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -3.03959  SlogP: 1.1434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328043  Sterimol/B1: 2.74784  Sterimol/B2: 2.92319  Sterimol/B3: 4.19095
  Sterimol/B4: 5.02086  Sterimol/L: 20.5606 
 
 Surface and Volume Properties
  Accessible surface: 630.703  Positive charged surface: 413.213  Negative charged surface: 217.49  Volume: 341.875
  Hydrophobic surface: 457.452  Hydrophilic surface: 173.251
 
 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


MMs03942167
SPECS-ZINC04661397