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IBS-ZINC02435287

 MMsINC code: MMs01863304
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3
InChI:   InChI=1/C21H26N4O3/c1-13(2)9-10-25-19(22)17(21(26)28-12-14-6-5-11-27-14)18-20(25)24-16-8-4-3-7-15(16)23-18/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.21472  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816433  Sterimol/B1: 2.18871  Sterimol/B2: 2.49023  Sterimol/B3: 5.86712
  Sterimol/B4: 11.9948  Sterimol/L: 16.9967 
 
 Surface and Volume Properties
  Accessible surface: 699.373  Positive charged surface: 483.619  Negative charged surface: 215.754  Volume: 373.625
  Hydrophobic surface: 527.951  Hydrophilic surface: 171.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.