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CHEMBLOCK-ZINC04689699

 MMsINC code: MMs00569515
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)C)CC(C)=C
InChI:   InChI=1/C25H25N3O3/c1-15(2)13-27-19-12-8-7-11-18(19)25(24(27)31)21-20(16(3)26-25)22(29)28(23(21)30)14-17-9-5-4-6-10-17/h4-12,16,20-21,26H,1,13-14H2,2-3H3/t16-,20+,21-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.24314  SlogP: 3.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251785  Sterimol/B1: 2.28189  Sterimol/B2: 3.03602  Sterimol/B3: 7.43913
  Sterimol/B4: 8.74009  Sterimol/L: 15.4175 
 
 Surface and Volume Properties
  Accessible surface: 623.405  Positive charged surface: 386.22  Negative charged surface: 237.185  Volume: 398.5
  Hydrophobic surface: 512.259  Hydrophilic surface: 111.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.