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COMGENEX-ZINC04754254

 MMsINC code: MMs01158017
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)C1CCCCC1
InChI:   InChI=1/C22H27N3O3/c1-28-17-9-5-6-15(12-17)13-20-23-19-10-11-25(14-18(19)21(26)24-20)22(27)16-7-3-2-4-8-16/h5-6,9,12,16H,2-4,7-8,10-11,13-14H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=55.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.8066  SlogP: 2.83267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835187  Sterimol/B1: 2.02075  Sterimol/B2: 2.50298  Sterimol/B3: 5.65863
  Sterimol/B4: 9.87786  Sterimol/L: 16.8722 
 
 Surface and Volume Properties
  Accessible surface: 663.955  Positive charged surface: 499.106  Negative charged surface: 164.849  Volume: 370.5
  Hydrophobic surface: 547.451  Hydrophilic surface: 116.504
 
 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.