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IBS-ZINC05163779

 MMsINC code: MMs01926362
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(C(CC)C)c1N)cccc3
InChI:   InChI=1/C20H24N4O3/c1-3-12(2)24-18(21)16(20(25)27-11-13-7-6-10-26-13)17-19(24)23-15-9-5-4-8-14(15)22-17/h4-5,8-9,12-13H,3,6-7,10-11,21H2,1-2H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.51149  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694423  Sterimol/B1: 2.13905  Sterimol/B2: 3.79184  Sterimol/B3: 4.31047
  Sterimol/B4: 11.6907  Sterimol/L: 15.9152 
 
 Surface and Volume Properties
  Accessible surface: 668.175  Positive charged surface: 446.234  Negative charged surface: 221.94  Volume: 354.125
  Hydrophobic surface: 503.742  Hydrophilic surface: 164.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.