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ENAMINE-ZINC03327044

 MMsINC code: MMs01373987
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(CC(=O)N2c3c(CC2C)cccc3)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N4O3/c1-14-10-15-6-2-5-9-20(15)27(14)21(28)13-26-22(29)19(25-23(26)30)11-16-12-24-18-8-4-3-7-17(16)18/h2-9,12,14,19,24H,10-11,13H2,1H3,(H,25,30)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.55528  SlogP: 2.60854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575978  Sterimol/B1: 2.39189  Sterimol/B2: 2.92416  Sterimol/B3: 5.42087
  Sterimol/B4: 7.81869  Sterimol/L: 19.4445 
 
 Surface and Volume Properties
  Accessible surface: 666.506  Positive charged surface: 390.28  Negative charged surface: 271.417  Volume: 377.625
  Hydrophobic surface: 488.449  Hydrophilic surface: 178.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.