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NANOSIN-ZINC02030711

 MMsINC code: MMs02202077
Type: Neutral
Formula: C26H23N3O5
SMILES:   Oc1ccc(cc1)C(NC(=O)CN1C(=O)c2c(cccc2)C1=O)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C26H23N3O5/c1-15-6-5-7-16(2)22(15)28-24(32)23(17-10-12-18(30)13-11-17)27-21(31)14-29-25(33)19-8-3-4-9-20(19)26(29)34/h3-13,23,30H,14H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.486 g/mol  logS: -5.83062  SlogP: 3.19674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501979  Sterimol/B1: 2.4027  Sterimol/B2: 3.37407  Sterimol/B3: 4.25012
  Sterimol/B4: 10.5829  Sterimol/L: 19.9108 
 
 Surface and Volume Properties
  Accessible surface: 729.998  Positive charged surface: 420.609  Negative charged surface: 309.39  Volume: 423.25
  Hydrophobic surface: 548.409  Hydrophilic surface: 181.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.