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NIH-ZINC04038257

 MMsINC code: MMs02528064
Type: Neutral
Formula: C23H25N5O5
SMILES:   O1CCN(CC1)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25N5O5/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-8-10-32-11-9-27)13-17(29)14-33-18-7-6-15-4-2-3-5-16(15)12-18/h2-7,12,17,29H,8-11,13-14H2,1H3,(H,25,30,31)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -5.13501  SlogP: 1.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687358  Sterimol/B1: 3.28776  Sterimol/B2: 4.37608  Sterimol/B3: 5.04421
  Sterimol/B4: 8.13791  Sterimol/L: 20.0371 
 
 Surface and Volume Properties
  Accessible surface: 713.435  Positive charged surface: 503.581  Negative charged surface: 200.557  Volume: 411.625
  Hydrophobic surface: 534.387  Hydrophilic surface: 179.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.