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NIH-ZINC02868371

 MMsINC code: MMs02524560
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(c1ccc(cc1)C1=[N+]([O-])C2C([N+]([O-])=C1)CCCC2)c1ccccc1
InChI:   InChI=1/C20H20N2O3/c23-21-14-20(22(24)19-9-5-4-8-18(19)21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19H,4-5,8-9H2/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=104.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.46593  SlogP: 3.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647683  Sterimol/B1: 2.76603  Sterimol/B2: 3.08792  Sterimol/B3: 5.29937
  Sterimol/B4: 5.62355  Sterimol/L: 17.911 
 
 Surface and Volume Properties
  Accessible surface: 581.01  Positive charged surface: 340.754  Negative charged surface: 240.255  Volume: 322.375
  Hydrophobic surface: 528.453  Hydrophilic surface: 52.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.