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PUBCHEM-ZINC06565486

 MMsINC code: MMs03800387
Type: Neutral
Formula: C23H25N5O3
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CCN(C)C)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N5O3/c1-14-7-6-10-27-18(15(2)25-22(14)27)20(29)17-19(16-8-5-9-24-13-16)28(12-11-26(3)4)23(31)21(17)30/h5-10,13,17,19H,11-12H2,1-4H3/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -2.11479  SlogP: 2.08272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13897  Sterimol/B1: 3.02059  Sterimol/B2: 4.39314  Sterimol/B3: 6.10247
  Sterimol/B4: 6.41438  Sterimol/L: 17.9379 
 
 Surface and Volume Properties
  Accessible surface: 654.635  Positive charged surface: 442.82  Negative charged surface: 211.815  Volume: 395.5
  Hydrophobic surface: 528.297  Hydrophilic surface: 126.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.