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NANOSIN-ZINC04425786

 MMsINC code: MMs02206958
Type: Neutral
Formula: C27H26N2O3
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C12CC3(CC(C1)CC(C3)C2)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C27H26N2O3/c30-25(28-24-7-3-5-20-4-1-2-6-23(20)24)27-15-18-12-19(16-27)14-26(13-18,17-27)21-8-10-22(11-9-21)29(31)32/h1-11,18-19H,12-17H2,(H,28,30)/t18-,19+,26+,27-

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Potential Energy
Epot(MMFF94)=146.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -9.15511  SlogP: 6.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532541  Sterimol/B1: 2.66388  Sterimol/B2: 4.76905  Sterimol/B3: 4.89036
  Sterimol/B4: 6.05013  Sterimol/L: 20.0119 
 
 Surface and Volume Properties
  Accessible surface: 664.542  Positive charged surface: 363.538  Negative charged surface: 290.647  Volume: 402.75
  Hydrophobic surface: 566.106  Hydrophilic surface: 98.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.