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PUBCHEM-ZINC04157679

 MMsINC code: MMs03094744
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(C)c1cc(ccc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)C1CCCCC1
InChI:   InChI=1/C21H25N3O3/c1-27-16-9-5-8-15(12-16)19-22-18-10-11-24(13-17(18)20(25)23-19)21(26)14-6-3-2-4-7-14/h5,8-9,12,14H,2-4,6-7,10-11,13H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=49.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.74513  SlogP: 2.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405661  Sterimol/B1: 2.55798  Sterimol/B2: 3.83981  Sterimol/B3: 3.94735
  Sterimol/B4: 8.54018  Sterimol/L: 18.4897 
 
 Surface and Volume Properties
  Accessible surface: 634.312  Positive charged surface: 455.9  Negative charged surface: 178.412  Volume: 352.5
  Hydrophobic surface: 520.955  Hydrophilic surface: 113.357
 
 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.