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IBS-ZINC05252688

 MMsINC code: MMs01935064
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C1Nc2n(nc(n2)NC(=O)C(CC)c2ccccc2)C(C1)c1ccccc1
InChI:   InChI=1/C21H21N5O2/c1-2-16(14-9-5-3-6-10-14)19(28)23-20-24-21-22-18(27)13-17(26(21)25-20)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3,(H2,22,23,24,25,27,28)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -5.83007  SlogP: 3.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102558  Sterimol/B1: 2.18884  Sterimol/B2: 3.68172  Sterimol/B3: 5.57574
  Sterimol/B4: 7.46315  Sterimol/L: 16.6674 
 
 Surface and Volume Properties
  Accessible surface: 646.174  Positive charged surface: 385.247  Negative charged surface: 260.927  Volume: 357.25
  Hydrophobic surface: 469.969  Hydrophilic surface: 176.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.