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IFLAB-ZINC05258103

 MMsINC code: MMs02087200
Type: Neutral
Formula: C14H21N3O3
SMILES:   OC(=O)C(NCCN)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C14H21N3O3/c1-9-3-4-11(10(2)7-9)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -1.55742  SlogP: 0.63354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317559  Sterimol/B1: 2.55574  Sterimol/B2: 3.04634  Sterimol/B3: 3.24022
  Sterimol/B4: 7.46471  Sterimol/L: 14.8907 
 
 Surface and Volume Properties
  Accessible surface: 557.633  Positive charged surface: 382.627  Negative charged surface: 175.007  Volume: 276.125
  Hydrophobic surface: 367.857  Hydrophilic surface: 189.776
 
 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.