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NIH-ZINC02960615

 MMsINC code: MMs02525171
Type: Neutral
Formula: C26H28N6O3
SMILES:   O(C)c1ccc(cc1)-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NC1CCN(CC1)Cc1ccc
cc1
InChI:   InChI=1/C26H28N6O3/c1-35-22-9-7-20(8-10-22)23-15-24-26(34)31(27-18-32(24)29-23)17-25(33)28-21-11-13-30(14-12-21)16-19-5-3-2-4-6-19/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.549 g/mol  logS: -5.38341  SlogP: 2.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467362  Sterimol/B1: 2.38041  Sterimol/B2: 5.08267  Sterimol/B3: 5.2644
  Sterimol/B4: 6.74457  Sterimol/L: 25.6645 
 
 Surface and Volume Properties
  Accessible surface: 804.423  Positive charged surface: 551.397  Negative charged surface: 253.026  Volume: 451.25
  Hydrophobic surface: 637.499  Hydrophilic surface: 166.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02525172
NIH-ZINC02960615