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IFLAB-ZINC04249176

 MMsINC code: MMs02029806
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1)C)C
InChI:   InChI=1/C24H25N5O2/c1-16-9-11-18(12-10-16)15-29-22(30)20-21(26(3)24(29)31)25-23-27(13-17(2)14-28(20)23)19-7-5-4-6-8-19/h4-12,17H,13-15H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.83554  SlogP: 4.72432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830083  Sterimol/B1: 2.13222  Sterimol/B2: 5.41012  Sterimol/B3: 6.33153
  Sterimol/B4: 6.53237  Sterimol/L: 18.6859 
 
 Surface and Volume Properties
  Accessible surface: 690.019  Positive charged surface: 458.57  Negative charged surface: 231.449  Volume: 399.625
  Hydrophobic surface: 582.836  Hydrophilic surface: 107.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs02029807
IFLAB-ZINC04249176