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PUBCHEM-ZINC06715235

 MMsINC code: MMs03848712
Type: Neutral
Formula: C21H19N3O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H19N3O/c1-25-16-4-5-19-18(11-16)17-7-9-23-20(21(17)24-19)14-2-3-15-12-22-8-6-13(15)10-14/h2-6,8,10-12,20,23-24H,7,9H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.19009  SlogP: 4.05527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847646  Sterimol/B1: 2.49006  Sterimol/B2: 3.95961  Sterimol/B3: 4.17406
  Sterimol/B4: 8.01668  Sterimol/L: 17.0538 
 
 Surface and Volume Properties
  Accessible surface: 580.811  Positive charged surface: 421.16  Negative charged surface: 143.006  Volume: 322.625
  Hydrophobic surface: 517.714  Hydrophilic surface: 63.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03848713
PUBCHEM-ZINC06715235