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PUBCHEM-ZINC04156404

 MMsINC code: MMs03094430
Type: Neutral
Formula: C28H28N4O5
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(cc1)C)c1ccc(cc1OC)-c1nc2n(C=CC=C2
)c1NC1CCCCC1
InChI:   InChI=1/C28H28N4O5/c1-18-11-12-20(16-22(18)32(34)35)28(33)37-23-14-13-19(17-24(23)36-2)26-27(29-21-8-4-3-5-9-21)31-15-7-6-10-25(31)30-26/h6-7,10-17,21,29H,3-5,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=279.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.555 g/mol  logS: -7.7049  SlogP: 6.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391556  Sterimol/B1: 3.69634  Sterimol/B2: 4.27646  Sterimol/B3: 5.354
  Sterimol/B4: 7.71904  Sterimol/L: 21.3465 
 
 Surface and Volume Properties
  Accessible surface: 802.518  Positive charged surface: 481.99  Negative charged surface: 320.528  Volume: 466.125
  Hydrophobic surface: 677.531  Hydrophilic surface: 124.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.