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SIAL-ZINC04523062

 MMsINC code: MMs03916735
Type: Ionized
Formula: C28H30N2O3-2
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(=C2C=CC(N(CC)CC)=C[C-]12)c1ccccc1C(=O
)[O-]
InChI:   InChI=1/C28H31N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3,(H,31,32)/q-1/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -6.42212  SlogP: 4.23538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765129  Sterimol/B1: 2.78049  Sterimol/B2: 6.04028  Sterimol/B3: 6.28337
  Sterimol/B4: 8.72445  Sterimol/L: 17.5639 
 
 Surface and Volume Properties
  Accessible surface: 753.026  Positive charged surface: 479.049  Negative charged surface: 273.976  Volume: 454.25
  Hydrophobic surface: 546.749  Hydrophilic surface: 206.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03916734
SIAL-ZINC04523062