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IFLAB-ZINC04280023

 MMsINC code: MMs02035912
Type: Neutral
Formula: C16H23N3O4
SMILES:   O(C)c1ccc(NC(=O)CC(N2CCN(CC2)C)C(O)=O)cc1
InChI:   InChI=1/C16H23N3O4/c1-18-7-9-19(10-8-18)14(16(21)22)11-15(20)17-12-3-5-13(23-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -1.45973  SlogP: 0.7244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884993  Sterimol/B1: 2.04901  Sterimol/B2: 3.40942  Sterimol/B3: 4.10329
  Sterimol/B4: 8.49498  Sterimol/L: 16.3563 
 
 Surface and Volume Properties
  Accessible surface: 565.369  Positive charged surface: 442.653  Negative charged surface: 122.716  Volume: 307.75
  Hydrophobic surface: 448.87  Hydrophilic surface: 116.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02035913
IFLAB-ZINC04280023