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NCID-ZINC04769360

 MMsINC code: MMs02402125
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(C)c1cc(N=Nc2ccc(cc2)C(OCCN(CC)CC)=O)ccc1O
InChI:   InChI=1/C20H25N3O4/c1-4-23(5-2)12-13-27-20(25)15-6-8-16(9-7-15)21-22-17-10-11-18(24)19(14-17)26-3/h6-11,14,24H,4-5,12-13H2,1-3H3/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.90015  SlogP: 4.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221443  Sterimol/B1: 2.73227  Sterimol/B2: 4.22409  Sterimol/B3: 5.32533
  Sterimol/B4: 6.20757  Sterimol/L: 20.512 
 
 Surface and Volume Properties
  Accessible surface: 694.496  Positive charged surface: 479.633  Negative charged surface: 214.862  Volume: 364.25
  Hydrophobic surface: 560.04  Hydrophilic surface: 134.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02402126
NCID-ZINC04769360