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IBS-ZINC02410777

 MMsINC code: MMs01855112
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCCC)c1N)cccc3
InChI:   InChI=1/C20H24N4O3/c1-2-3-10-24-18(21)16(20(25)27-12-13-7-6-11-26-13)17-19(24)23-15-9-5-4-8-14(15)22-17/h4-5,8-9,13H,2-3,6-7,10-12,21H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.6995  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974674  Sterimol/B1: 2.11923  Sterimol/B2: 2.31316  Sterimol/B3: 6.29476
  Sterimol/B4: 11.4854  Sterimol/L: 16.5389 
 
 Surface and Volume Properties
  Accessible surface: 676.052  Positive charged surface: 472.779  Negative charged surface: 203.273  Volume: 358.375
  Hydrophobic surface: 524.177  Hydrophilic surface: 151.875
 
 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.