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NCID-ZINC01583115

 MMsINC code: MMs02240019
Type: Neutral
Formula: C18H21N3O3
SMILES:   O(CCCOc1cc(NC(=O)C)ccc1)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C18H21N3O3/c1-13(22)21-15-6-3-8-17(12-15)24-10-4-9-23-16-7-2-5-14(11-16)18(19)20/h2-3,5-8,11-12H,4,9-10H2,1H3,(H3,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -4.14408  SlogP: 2.77697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005775  Sterimol/B1: 2.52929  Sterimol/B2: 2.74198  Sterimol/B3: 3.19473
  Sterimol/B4: 5.6826  Sterimol/L: 22.4539 
 
 Surface and Volume Properties
  Accessible surface: 626.482  Positive charged surface: 393.101  Negative charged surface: 233.381  Volume: 319.625
  Hydrophobic surface: 447.207  Hydrophilic surface: 179.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02240020
NCID-ZINC01583115