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PUBCHEM-ZINC03080487

 MMsINC code: MMs02990908
Type: Neutral
Formula: C25H24N4O5
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(NNC(=O)CNC(=O)C(c1ccccc1)c1ccccc
1)=C
InChI:   InChI=1/C25H24N4O5/c1-17(20-13-14-22(34-2)21(15-20)29(32)33)27-28-23(30)16-26-25(31)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24,27H,1,16H2,2H3,(H,26,31)(H,28,30)

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Potential Energy
Epot(MMFF94)=181.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.49 g/mol  logS: -6.27509  SlogP: 3.1432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384872  Sterimol/B1: 3.38734  Sterimol/B2: 3.77049  Sterimol/B3: 5.60193
  Sterimol/B4: 7.22968  Sterimol/L: 22.412 
 
 Surface and Volume Properties
  Accessible surface: 771.472  Positive charged surface: 429.606  Negative charged surface: 341.867  Volume: 431.375
  Hydrophobic surface: 564.656  Hydrophilic surface: 206.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.