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ENAMINE-ZINC03324020

 MMsINC code: MMs01371943
Type: Neutral
Formula: C21H23N5O3
SMILES:   O=C1N(CC(=O)NC2(CCCCC2)C#N)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N5O3/c22-13-21(8-4-1-5-9-21)25-18(27)12-26-19(28)17(24-20(26)29)10-14-11-23-16-7-3-2-6-15(14)16/h2-3,6-7,11,17,23H,1,4-5,8-10,12H2,(H,24,29)(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.17484  SlogP: 1.97345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653232  Sterimol/B1: 2.36321  Sterimol/B2: 3.76672  Sterimol/B3: 5.3153
  Sterimol/B4: 7.75404  Sterimol/L: 18.3299 
 
 Surface and Volume Properties
  Accessible surface: 654.339  Positive charged surface: 401.617  Negative charged surface: 249.424  Volume: 367.375
  Hydrophobic surface: 436.799  Hydrophilic surface: 217.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.