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IBS-ZINC05100824

 MMsINC code: MMs01922728
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1ccccc1Cn1c2nc3c(nc2c(C(=O)NC(CC)C)c1N)cccc3
InChI:   InChI=1/C23H25N5O2/c1-4-14(2)25-23(29)19-20-22(27-17-11-7-6-10-16(17)26-20)28(21(19)24)13-15-9-5-8-12-18(15)30-3/h5-12,14H,4,13,24H2,1-3H3,(H,25,29)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.39915  SlogP: 4.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07437  Sterimol/B1: 2.74554  Sterimol/B2: 4.65785  Sterimol/B3: 4.86445
  Sterimol/B4: 9.7194  Sterimol/L: 15.9816 
 
 Surface and Volume Properties
  Accessible surface: 673.002  Positive charged surface: 442.08  Negative charged surface: 230.922  Volume: 394.375
  Hydrophobic surface: 526.115  Hydrophilic surface: 146.887
 
 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.