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NCID-ZINC05650412

 MMsINC code: MMs02483475
Type: Neutral
Formula: C18H29N3O4
SMILES:   O(CCN(CCc1ccccc1)CCOC(=O)NCC)C(=O)NCC
InChI:   InChI=1/C18H29N3O4/c1-3-19-17(22)24-14-12-21(13-15-25-18(23)20-4-2)11-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3,(H,19,22)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -2.471  SlogP: 2.02327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254367  Sterimol/B1: 2.52022  Sterimol/B2: 3.65912  Sterimol/B3: 5.8204
  Sterimol/B4: 9.86895  Sterimol/L: 16.2266 
 
 Surface and Volume Properties
  Accessible surface: 693.609  Positive charged surface: 503.487  Negative charged surface: 190.122  Volume: 359.125
  Hydrophobic surface: 541.838  Hydrophilic surface: 151.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02483476
NCID-ZINC05650412