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ENAMINE-ZINC04505044

 MMsINC code: MMs01543901
Type: Neutral
Formula: C16H21N3O4
SMILES:   O=C1NCCN1C(=O)COC(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C16H21N3O4/c1-3-18(4-2)13-7-5-12(6-8-13)15(21)23-11-14(20)19-10-9-17-16(19)22/h5-8H,3-4,9-11H2,1-2H3,(H,17,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.361 g/mol  logS: -2.79239  SlogP: 1.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221584  Sterimol/B1: 2.12823  Sterimol/B2: 2.50557  Sterimol/B3: 4.18914
  Sterimol/B4: 6.69344  Sterimol/L: 18.0848 
 
 Surface and Volume Properties
  Accessible surface: 581.38  Positive charged surface: 408.486  Negative charged surface: 172.894  Volume: 304.875
  Hydrophobic surface: 377.766  Hydrophilic surface: 203.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.