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PUBCHEM-ZINC03680868

 MMsINC code: MMs03041059
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C1C(C)C(NC(C1C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H31N3O/c1-15-21(17-7-11-19(12-8-17)25(3)4)24-22(16(2)23(15)27)18-9-13-20(14-10-18)26(5)6/h7-16,21-22,24H,1-6H3/t15-,16+,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -3.39567  SlogP: 4.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659852  Sterimol/B1: 2.70378  Sterimol/B2: 2.78756  Sterimol/B3: 4.07434
  Sterimol/B4: 8.84285  Sterimol/L: 18.3416 
 
 Surface and Volume Properties
  Accessible surface: 662.506  Positive charged surface: 503.874  Negative charged surface: 158.632  Volume: 388.5
  Hydrophobic surface: 595.251  Hydrophilic surface: 67.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03041060
PUBCHEM-ZINC03680868