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CHEMBLOCK-ZINC04687106

 MMsINC code: MMs00569140
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)C)CC(C)=C
InChI:   InChI=1/C24H23N3O3/c1-14(2)13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(3)25-24)21(28)27(22(20)29)16-9-5-4-6-10-16/h4-12,15,19-20,25H,1,13H2,2-3H3/t15-,19+,20+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.2991  SlogP: 2.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167956  Sterimol/B1: 2.32047  Sterimol/B2: 3.98062  Sterimol/B3: 4.6552
  Sterimol/B4: 10.181  Sterimol/L: 15.2448 
 
 Surface and Volume Properties
  Accessible surface: 615.055  Positive charged surface: 361.952  Negative charged surface: 253.103  Volume: 381.625
  Hydrophobic surface: 483.659  Hydrophilic surface: 131.396
 
 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.