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PUBCHEM-ZINC06160641

 MMsINC code: MMs03571909
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.835 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: 0.254943  Sterimol/B1: 2.21197  Sterimol/B2: 2.71169  Sterimol/B3: 6.48626
  Sterimol/B4: 9.48319  Sterimol/L: 14.3652 
 
 Surface and Volume Properties
  Accessible surface: 615.032  Positive charged surface: 384.955  Negative charged surface: 230.078  Volume: 401
  Hydrophobic surface: 414.234  Hydrophilic surface: 200.798
 
 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.