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CHEMDIV-ZINC04043846

 MMsINC code: MMs00924125
Type: Tautomer
Formula: C25H34N2O3
SMILES:   O=C1C2C(=NC(=C)C(C(OCC)=O)C2c2ccc(N(CC)CC)cc2)CC(C1)(C)C
InChI:   InChI=1/C25H34N2O3/c1-7-27(8-2)18-12-10-17(11-13-18)22-21(24(29)30-9-3)16(4)26-19-14-25(5,6)15-20(28)23(19)22/h10-13,21-23H,4,7-9,14-15H2,1-3,5-6H3/t21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -4.73762  SlogP: 4.7693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205525  Sterimol/B1: 2.31474  Sterimol/B2: 2.92245  Sterimol/B3: 5.90065
  Sterimol/B4: 11.917  Sterimol/L: 14.5989 
 
 Surface and Volume Properties
  Accessible surface: 665.846  Positive charged surface: 493.668  Negative charged surface: 172.178  Volume: 417.5
  Hydrophobic surface: 489.79  Hydrophilic surface: 176.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00924123
CHEMDIV-ZINC04043846