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AURORAFEINCHEMIE-ZINC04046780

 MMsINC code: MMs00464678
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(\N=C\c2ccc(cc2)C(C)C)CC(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C25H26N4O2/c1-16(2)18-10-8-17(9-11-18)14-26-29-15-22(30)28-13-12-20-19-6-4-5-7-21(19)27-23(20)25(28,3)24(29)31/h4-11,14,16,27H,12-13,15H2,1-3H3/b26-14+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.10584  SlogP: 4.07897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554313  Sterimol/B1: 2.51245  Sterimol/B2: 4.35228  Sterimol/B3: 5.54126
  Sterimol/B4: 7.71903  Sterimol/L: 19.3388 
 
 Surface and Volume Properties
  Accessible surface: 693.318  Positive charged surface: 440.171  Negative charged surface: 248.547  Volume: 407
  Hydrophobic surface: 543.492  Hydrophilic surface: 149.826
 
 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.