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AURORAFEINCHEMIE-ZINC02156221

 MMsINC code: MMs00451860
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C1CC1
InChI:   InChI=1/C24H23N3O3/c1-30-16-6-4-5-14(11-16)23-22-18(17-7-2-3-8-19(17)25-22)12-20-24(29)26(15-9-10-15)13-21(28)27(20)23/h2-8,11,15,20,23,25H,9-10,12-13H2,1H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.63779  SlogP: 3.11927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953129  Sterimol/B1: 2.33869  Sterimol/B2: 3.30552  Sterimol/B3: 4.57459
  Sterimol/B4: 13.2276  Sterimol/L: 15.7239 
 
 Surface and Volume Properties
  Accessible surface: 647.068  Positive charged surface: 432.222  Negative charged surface: 209.818  Volume: 377.125
  Hydrophobic surface: 528.808  Hydrophilic surface: 118.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.