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IFLAB-ZINC04939860

 MMsINC code: MMs02067442
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C24H27N5O2/c1-3-31-21-9-7-18(8-10-21)24(30)25-20-6-4-5-19(17-20)22-11-12-23(27-26-22)29-15-13-28(2)14-16-29/h4-12,17H,3,13-16H2,1-2H3,(H,25,30)

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Potential Energy
Epot(MMFF94)=183.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.14772  SlogP: 3.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176476  Sterimol/B1: 2.57686  Sterimol/B2: 2.95589  Sterimol/B3: 3.96718
  Sterimol/B4: 9.96787  Sterimol/L: 22.7866 
 
 Surface and Volume Properties
  Accessible surface: 745.124  Positive charged surface: 510.204  Negative charged surface: 229.237  Volume: 411.875
  Hydrophobic surface: 623.334  Hydrophilic surface: 121.79
 
 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


MMs02067443
IFLAB-ZINC04939860