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IFLAB-ZINC04304120

 MMsINC code: MMs02037463
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(Nc2ccccc2)cc1
InChI:   InChI=1/C23H25N5O2/c1-2-30-20-10-8-18(9-11-20)23(29)28-16-14-27(15-17-28)22-13-12-21(25-26-22)24-19-6-4-3-5-7-19/h3-13H,2,14-17H2,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=192.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.65072  SlogP: 3.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661553  Sterimol/B1: 2.17073  Sterimol/B2: 3.33568  Sterimol/B3: 4.99552
  Sterimol/B4: 7.87796  Sterimol/L: 22.1761 
 
 Surface and Volume Properties
  Accessible surface: 708.806  Positive charged surface: 465.703  Negative charged surface: 243.103  Volume: 392.375
  Hydrophobic surface: 581.058  Hydrophilic surface: 127.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.