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IBS-ZINC02130953

 MMsINC code: MMs01792881
Type: Neutral
Formula: C24H23N3O2
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-15-8-10-16(11-9-15)22-23-19(18-6-2-3-7-20(18)26-23)13-21(27-22)24(28)25-14-17-5-4-12-29-17/h2-3,6-11,13,17,26H,4-5,12,14H2,1H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -6.12649  SlogP: 4.60032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291805  Sterimol/B1: 1.969  Sterimol/B2: 2.8542  Sterimol/B3: 3.68822
  Sterimol/B4: 12.5383  Sterimol/L: 18.4229 
 
 Surface and Volume Properties
  Accessible surface: 689.748  Positive charged surface: 424.335  Negative charged surface: 248.445  Volume: 377.875
  Hydrophobic surface: 611.581  Hydrophilic surface: 78.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.