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SIAL-ZINC04523050

 MMsINC code: MMs03916733
Type: Neutral
Formula: C28H31N2O3-
SMILES:   O1c2c(cc(C)c(NCC)c2)C(=C2C=C(C)C(NCC)=C[C-]12)c1ccccc1C(OCC)
=O
InChI:   InChI=1/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.567 g/mol  logS: -6.16231  SlogP: 5.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225937  Sterimol/B1: 2.48386  Sterimol/B2: 5.77035  Sterimol/B3: 6.02876
  Sterimol/B4: 13.4157  Sterimol/L: 16.0125 
 
 Surface and Volume Properties
  Accessible surface: 784.401  Positive charged surface: 539.535  Negative charged surface: 244.866  Volume: 452.25
  Hydrophobic surface: 644.56  Hydrophilic surface: 139.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.