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PUBCHEM-ZINC02019982

 MMsINC code: MMs02855530
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C)c1cc(ccc1O)C(O)CNC(CCn1c2c(nc1)cccc2)C
InChI:   InChI=1/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.2483  SlogP: 3.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941282  Sterimol/B1: 2.06089  Sterimol/B2: 4.39993  Sterimol/B3: 4.92856
  Sterimol/B4: 9.31885  Sterimol/L: 18.5168 
 
 Surface and Volume Properties
  Accessible surface: 652.762  Positive charged surface: 447.031  Negative charged surface: 205.731  Volume: 353.375
  Hydrophobic surface: 504.101  Hydrophilic surface: 148.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02855531
PUBCHEM-ZINC02019982