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KEYORGANICS-ZINC02571035

 MMsINC code: MMs02110909
Type: Neutral
Formula: C20H27N3O3
SMILES:   OC(=O)C(NCCCn1ccnc1)CC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H27N3O3/c1-20(2,3)16-7-5-15(6-8-16)18(24)13-17(19(25)26)22-9-4-11-23-12-10-21-14-23/h5-8,10,12,14,17,22H,4,9,11,13H2,1-3H3,(H,25,26)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.84841  SlogP: 3.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410675  Sterimol/B1: 2.11787  Sterimol/B2: 4.34811  Sterimol/B3: 4.68769
  Sterimol/B4: 7.75696  Sterimol/L: 19.2291 
 
 Surface and Volume Properties
  Accessible surface: 668.778  Positive charged surface: 463  Negative charged surface: 205.779  Volume: 364
  Hydrophobic surface: 463.751  Hydrophilic surface: 205.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.