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PUBCHEM-ZINC02019983

 MMsINC code: MMs02855532
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3176 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: 0.0643342  Sterimol/B1: 2.21585  Sterimol/B2: 3.03277  Sterimol/B3: 5.65239
  Sterimol/B4: 7.45881  Sterimol/L: 19.4972 
 
 Surface and Volume Properties
  Accessible surface: 657.286  Positive charged surface: 452.98  Negative charged surface: 204.305  Volume: 354.125
  Hydrophobic surface: 502.735  Hydrophilic surface: 154.551
 
 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


MMs02855533
PUBCHEM-ZINC02019983