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IFLAB-ZINC05258133

 MMsINC code: MMs02087236
Type: Neutral
Formula: C14H21N3O3
SMILES:   OC(=O)C(NCCN)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H21N3O3/c1-9-3-4-11(7-10(9)2)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -1.87087  SlogP: 0.63354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304432  Sterimol/B1: 2.71526  Sterimol/B2: 2.96352  Sterimol/B3: 3.51655
  Sterimol/B4: 7.07163  Sterimol/L: 14.5323 
 
 Surface and Volume Properties
  Accessible surface: 548.852  Positive charged surface: 379.776  Negative charged surface: 169.076  Volume: 275.5
  Hydrophobic surface: 349.048  Hydrophilic surface: 199.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.