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IBS-ZINC02335798

 MMsINC code: MMs01835819
Type: Neutral
Formula: C21H27N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C21H27N5O2/c1-2-3-6-11-26-19(22)17(21(27)23-13-14-8-7-12-28-14)18-20(26)25-16-10-5-4-9-15(16)24-18/h4-5,9-10,14H,2-3,6-8,11-13,22H2,1H3,(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.97912  SlogP: 3.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976935  Sterimol/B1: 2.2376  Sterimol/B2: 2.92  Sterimol/B3: 5.89506
  Sterimol/B4: 11.4766  Sterimol/L: 18.0034 
 
 Surface and Volume Properties
  Accessible surface: 708.665  Positive charged surface: 507.102  Negative charged surface: 201.563  Volume: 375.125
  Hydrophobic surface: 552.553  Hydrophilic surface: 156.112
 
 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.