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IFLAB-ZINC04583298

 MMsINC code: MMs02061203
Type: Neutral
Formula: C23H31N5O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1nnc(N2CCCCCC2)cc1
InChI:   InChI=1/C23H31N5O3/c1-30-19-8-7-18(17-20(19)31-2)23(29)28-15-13-27(14-16-28)22-10-9-21(24-25-22)26-11-5-3-4-6-12-26/h7-10,17H,3-6,11-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -3.6369  SlogP: 2.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07533  Sterimol/B1: 2.33847  Sterimol/B2: 2.46045  Sterimol/B3: 7.28291
  Sterimol/B4: 8.24  Sterimol/L: 20.1946 
 
 Surface and Volume Properties
  Accessible surface: 722.512  Positive charged surface: 570.285  Negative charged surface: 152.227  Volume: 411.75
  Hydrophobic surface: 618.445  Hydrophilic surface: 104.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.