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IFLAB-ZINC04583160

 MMsINC code: MMs02061073
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1nnc(NCc2ccccc2)cc1
InChI:   InChI=1/C23H25N5O2/c1-30-20-9-5-8-19(16-20)23(29)28-14-12-27(13-15-28)22-11-10-21(25-26-22)24-17-18-6-3-2-4-7-18/h2-11,16H,12-15,17H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.26755  SlogP: 3.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435407  Sterimol/B1: 2.10708  Sterimol/B2: 2.40442  Sterimol/B3: 5.4352
  Sterimol/B4: 8.34317  Sterimol/L: 22.1148 
 
 Surface and Volume Properties
  Accessible surface: 712.081  Positive charged surface: 473.545  Negative charged surface: 238.535  Volume: 393
  Hydrophobic surface: 585.131  Hydrophilic surface: 126.95
 
 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.