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ENAMINE-ZINC02291183

 MMsINC code: MMs01249442
Type: Neutral
Formula: C22H21N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3
InChI:   InChI=1/C22H21N5O2/c23-20-18(22(28)24-13-15-9-6-12-29-15)19-21(27(20)14-7-2-1-3-8-14)26-17-11-5-4-10-16(17)25-19/h1-5,7-8,10-11,15H,6,9,12-13,23H2,(H,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -5.24356  SlogP: 3.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658981  Sterimol/B1: 2.2634  Sterimol/B2: 3.2284  Sterimol/B3: 5.02903
  Sterimol/B4: 11.1333  Sterimol/L: 17.2121 
 
 Surface and Volume Properties
  Accessible surface: 686.634  Positive charged surface: 438.761  Negative charged surface: 247.872  Volume: 367.5
  Hydrophobic surface: 550.198  Hydrophilic surface: 136.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.