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PUBCHEM-ZINC05387013

 MMsINC code: MMs03255179
Type: Neutral
Formula: C24H31N3O4
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)Cn5ccnc5[N+](=O)[O-])C4(CC3)C)CCC2=C
1)C
InChI:   InChI=1/C24H31N3O4/c1-23-9-7-16(28)13-15(23)3-4-17-18-5-6-20(24(18,2)10-8-19(17)23)21(29)14-26-12-11-25-22(26)27(30)31/h11-13,17-20H,3-10,14H2,1-2H3/t17-,18-,19-,20+,23-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -7.69278  SlogP: 4.7749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886776  Sterimol/B1: 2.69777  Sterimol/B2: 4.40254  Sterimol/B3: 4.83374
  Sterimol/B4: 5.33499  Sterimol/L: 18.6798 
 
 Surface and Volume Properties
  Accessible surface: 626.925  Positive charged surface: 388.558  Negative charged surface: 238.367  Volume: 400
  Hydrophobic surface: 425.288  Hydrophilic surface: 201.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.