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PUBCHEM-ZINC04213402

 MMsINC code: MMs03101756
Type: Neutral
Formula: C28H27N5O4
SMILES:   O(CC)c1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccccc1)-c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C28H27N5O4/c1-2-37-27-11-7-6-10-25(27)30-16-18-31(19-17-30)28(34)26-20-24(21-8-4-3-5-9-21)29-32(26)22-12-14-23(15-13-22)33(35)36/h3-15,20H,2,16-19H2,1H3

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Potential Energy
Epot(MMFF94)=225.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.555 g/mol  logS: -7.16544  SlogP: 4.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878806  Sterimol/B1: 2.34702  Sterimol/B2: 6.57021  Sterimol/B3: 7.08728
  Sterimol/B4: 10.0163  Sterimol/L: 17.7139 
 
 Surface and Volume Properties
  Accessible surface: 818.898  Positive charged surface: 472.222  Negative charged surface: 346.676  Volume: 466.875
  Hydrophobic surface: 663.705  Hydrophilic surface: 155.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.