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IBS-ZINC02249575

 MMsINC code: MMs01814988
Type: Neutral
Formula: C21H27N5O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3
InChI:   InChI=1/C21H27N5O/c1-13(2)11-12-26-19(22)17(21(27)23-14-7-3-4-8-14)18-20(26)25-16-10-6-5-9-15(16)24-18/h5-6,9-10,13-14H,3-4,7-8,11-12,22H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -5.24002  SlogP: 4.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920678  Sterimol/B1: 2.26645  Sterimol/B2: 3.75909  Sterimol/B3: 4.46237
  Sterimol/B4: 11.0831  Sterimol/L: 15.8398 
 
 Surface and Volume Properties
  Accessible surface: 676.037  Positive charged surface: 461.762  Negative charged surface: 214.275  Volume: 369.5
  Hydrophobic surface: 521.12  Hydrophilic surface: 154.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.