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IFLAB-ZINC05259288

 MMsINC code: MMs02088183
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1c(cccc1OC)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-20-7-5-6-18(22(20)30-2)23(28)24-17-10-8-16(9-11-17)19-12-13-21(26-25-19)27-14-3-4-15-27/h5-13H,3-4,14-15H2,1-2H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.37654  SlogP: 4.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203628  Sterimol/B1: 2.80988  Sterimol/B2: 3.92143  Sterimol/B3: 3.93705
  Sterimol/B4: 5.43535  Sterimol/L: 22.7911 
 
 Surface and Volume Properties
  Accessible surface: 703.245  Positive charged surface: 492.339  Negative charged surface: 205.214  Volume: 389
  Hydrophobic surface: 607.544  Hydrophilic surface: 95.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.