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ENAMINE-ZINC02291396

 MMsINC code: MMs01249464
Type: Neutral
Formula: C20H25N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3
InChI:   InChI=1/C20H25N5O2/c1-12(2)11-25-18(21)16(20(26)22-10-13-6-5-9-27-13)17-19(25)24-15-8-4-3-7-14(15)23-17/h3-4,7-8,12-13H,5-6,9-11,21H2,1-2H3,(H,22,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -4.15045  SlogP: 2.9979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887005  Sterimol/B1: 2.48988  Sterimol/B2: 4.46883  Sterimol/B3: 6.02971
  Sterimol/B4: 9.24469  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 662.926  Positive charged surface: 462.514  Negative charged surface: 200.413  Volume: 358.875
  Hydrophobic surface: 490.7  Hydrophilic surface: 172.226
 
 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.