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IFLAB-ZINC05259407

 MMsINC code: MMs02088274
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-27-13-15-28(16-14-27)22-12-11-21(25-26-22)17-3-7-19(8-4-17)24-23(29)18-5-9-20(30-2)10-6-18/h3-12H,13-16H2,1-2H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=187.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.82051  SlogP: 3.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00972337  Sterimol/B1: 2.20046  Sterimol/B2: 3.5133  Sterimol/B3: 3.63733
  Sterimol/B4: 4.41044  Sterimol/L: 25.1781 
 
 Surface and Volume Properties
  Accessible surface: 704.504  Positive charged surface: 495.162  Negative charged surface: 204.902  Volume: 392.5
  Hydrophobic surface: 603.177  Hydrophilic surface: 101.327
 
 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


MMs02088275
IFLAB-ZINC05259407