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IBS-ZINC06658989

 MMsINC code: MMs01959791
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NCc2ccncc2)C)cc1
InChI:   InChI=1/C21H24N4O4/c1-14(20(27)23-12-15-7-9-22-10-8-15)24-21(28)16-11-19(26)25(13-16)17-3-5-18(29-2)6-4-17/h3-10,14,16H,11-13H2,1-2H3,(H,23,27)(H,24,28)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -2.50071  SlogP: 1.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056299  Sterimol/B1: 2.21602  Sterimol/B2: 3.32181  Sterimol/B3: 6.00306
  Sterimol/B4: 7.46343  Sterimol/L: 20.9988 
 
 Surface and Volume Properties
  Accessible surface: 696.297  Positive charged surface: 490.407  Negative charged surface: 205.891  Volume: 379.125
  Hydrophobic surface: 544.123  Hydrophilic surface: 152.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.