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ENAMINE-ZINC02290876

 MMsINC code: MMs01249428
Type: Neutral
Formula: C20H25N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CCCC)c1N)cccc3
InChI:   InChI=1/C20H25N5O2/c1-2-3-10-25-18(21)16(20(26)22-12-13-7-6-11-27-13)17-19(25)24-15-9-5-4-8-14(15)23-17/h4-5,8-9,13H,2-3,6-7,10-12,21H2,1H3,(H,22,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -4.4639  SlogP: 3.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929654  Sterimol/B1: 2.26541  Sterimol/B2: 2.4482  Sterimol/B3: 5.9902
  Sterimol/B4: 12.0712  Sterimol/L: 15.7105 
 
 Surface and Volume Properties
  Accessible surface: 674.412  Positive charged surface: 479.217  Negative charged surface: 195.195  Volume: 359.25
  Hydrophobic surface: 516.506  Hydrophilic surface: 157.906
 
 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.