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AURORAFEINCHEMIE-ZINC06779682

 MMsINC code: MMs00481365
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1cc(ccc1)C)c1ccc(cc1)CC)C)C
InChI:   InChI=1/C24H26N4O2/c1-5-16-9-11-17(12-10-16)20-19-15(3)27-28(4)22(19)26-24(30)21(20)25-23(29)18-8-6-7-14(2)13-18/h6-13,20-21H,5H2,1-4H3,(H,25,29)(H,26,30)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.77153  SlogP: 3.84111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120382  Sterimol/B1: 3.38513  Sterimol/B2: 4.6763  Sterimol/B3: 4.74485
  Sterimol/B4: 8.18382  Sterimol/L: 19.3979 
 
 Surface and Volume Properties
  Accessible surface: 696.472  Positive charged surface: 437.587  Negative charged surface: 258.885  Volume: 397.5
  Hydrophobic surface: 575.73  Hydrophilic surface: 120.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.