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CHEMSTAR-ZINC04081277

 MMsINC code: MMs01100309
Type: Neutral
Formula: C30H30N6O4
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)c2cc(NCc3ccccc3)c([N+](=O)[O-])c
c2)cc1NCc1ccccc1
InChI:   InChI=1/C30H30N6O4/c37-35(38)29-13-11-25(19-27(29)31-21-23-7-3-1-4-8-23)33-15-17-34(18-16-33)26-12-14-30(36(39)40)28(20-26)32-22-24-9-5-2-6-10-24/h1-14,19-20,31-32H,15-18,21-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=298.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.608 g/mol  logS: -7.89206  SlogP: 6.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533508  Sterimol/B1: 2.48057  Sterimol/B2: 3.94175  Sterimol/B3: 5.80755
  Sterimol/B4: 9.64847  Sterimol/L: 21.4204 
 
 Surface and Volume Properties
  Accessible surface: 867.539  Positive charged surface: 477.762  Negative charged surface: 389.777  Volume: 500.125
  Hydrophobic surface: 680.175  Hydrophilic surface: 187.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.