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AURORAFEINCHEMIE-ZINC04000039

 MMsINC code: MMs00460397
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CCC)c1ccc(cc1OC)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C24H28N2O3/c1-5-14-29-20-11-10-17(15-21(20)28-4)12-13-24-23(2,3)18-8-6-7-9-19(18)26(24)16-22(27)25-24/h6-13,15H,5,14,16H2,1-4H3,(H,25,27)/b13-12+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.18053  SlogP: 4.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716325  Sterimol/B1: 2.92074  Sterimol/B2: 4.23834  Sterimol/B3: 4.49337
  Sterimol/B4: 9.14297  Sterimol/L: 16.9988 
 
 Surface and Volume Properties
  Accessible surface: 691.541  Positive charged surface: 460.992  Negative charged surface: 230.549  Volume: 392.5
  Hydrophobic surface: 549.628  Hydrophilic surface: 141.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.