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MAYBRIDGE-ZINC04325144

MMsINC code: MMs02167203

Type: Neutral
Formula: C20H23N5O2
SMILES:   O(CC)c1ccccc1NC(=O)N1CCCN(CC1)c1ncccc1C#N
InChI:   InChI=1/C20H23N5O2/c1-2-27-18-9-4-3-8-17(18)23-20(26)25-12-6-11-24(13-14-25)19-16(15-21)7-5-10-22-19/h3-5,7-10H,2,6,11-14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -3.1762  SlogP: 3.09618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858638  Sterimol/B1: 2.42506  Sterimol/B2: 3.47759  Sterimol/B3: 4.79313
  Sterimol/B4: 9.40516  Sterimol/L: 16.1041 
 
 Surface and Volume Properties
  Accessible surface: 644.997  Positive charged surface: 444.65  Negative charged surface: 200.347  Volume: 357.125
  Hydrophobic surface: 519.338  Hydrophilic surface: 125.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.