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CHEMDIV-ZINC06733144

MMsINC code: MMs01004667

Type: Neutral
Formula: C20H23N5O3
SMILES:   O=C1N(C2CCCCCC2)C(=O)Nc2nc3cc(NC(=O)CC)ccc3nc12
InChI:   InChI=1/C20H23N5O3/c1-2-16(26)21-12-9-10-14-15(11-12)23-18-17(22-14)19(27)25(20(28)24-18)13-7-5-3-4-6-8-13/h9-11,13H,2-8H2,1H3,(H,21,26)(H,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -3.99287  SlogP: 3.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321579  Sterimol/B1: 2.20872  Sterimol/B2: 3.61116  Sterimol/B3: 4.06484
  Sterimol/B4: 6.96408  Sterimol/L: 20.2974 
 
 Surface and Volume Properties
  Accessible surface: 635.724  Positive charged surface: 435.637  Negative charged surface: 200.088  Volume: 351.25
  Hydrophobic surface: 421.217  Hydrophilic surface: 214.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules: no related molecules available.