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IBS-ZINC05180043

 MMsINC code: MMs01927836
Type: Tautomer
Formula: C23H24N4O3
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,18,20H,13-14H2,1-3H3/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.35598  SlogP: 2.29762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154884  Sterimol/B1: 2.48672  Sterimol/B2: 2.7363  Sterimol/B3: 6.2878
  Sterimol/B4: 7.45955  Sterimol/L: 16.4855 
 
 Surface and Volume Properties
  Accessible surface: 603.511  Positive charged surface: 398.029  Negative charged surface: 205.483  Volume: 382.125
  Hydrophobic surface: 486.96  Hydrophilic surface: 116.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01927832
IBS-ZINC05180043