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ASINEX-ZINC05004507

 MMsINC code: MMs00433554
Type: Neutral
Formula: C25H35N3O3
SMILES:   o1nc(nc1C1CCC(CC1)C1CCC(CC1)CCCCC)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C25H35N3O3/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25-26-24(27-31-25)21-14-16-23(17-15-21)28(29)30/h14-20,22H,2-13H2,1H3/t18-,19-,20-,22-

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Potential Energy
Epot(MMFF94)=95.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -11.547  SlogP: 7.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238343  Sterimol/B1: 2.57265  Sterimol/B2: 3.66697  Sterimol/B3: 4.00297
  Sterimol/B4: 5.48528  Sterimol/L: 27.0223 
 
 Surface and Volume Properties
  Accessible surface: 760.819  Positive charged surface: 497.042  Negative charged surface: 263.777  Volume: 430.375
  Hydrophobic surface: 613.998  Hydrophilic surface: 146.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.