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IBS-ZINC05269052

 MMsINC code: MMs01936049
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)NC(CC)C)C(=CC=C2)C
InChI:   InChI=1/C23H24N4O2/c1-4-16(3)24-22(28)19-13-18-21(27(19)14-17-10-6-5-7-11-17)25-20-15(2)9-8-12-26(20)23(18)29/h5-13,16H,4,14H2,1-3H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.60127  SlogP: 4.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703685  Sterimol/B1: 2.78133  Sterimol/B2: 2.96659  Sterimol/B3: 4.40887
  Sterimol/B4: 9.55513  Sterimol/L: 16.5376 
 
 Surface and Volume Properties
  Accessible surface: 647.611  Positive charged surface: 377.913  Negative charged surface: 269.697  Volume: 381.625
  Hydrophobic surface: 518.695  Hydrophilic surface: 128.916
 
 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.