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AURORAFEINCHEMIE-ZINC04047210

 MMsINC code: MMs00464735
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(Cc2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C24H25N3O3/c1-15-4-6-16(7-5-15)13-26-14-21(28)27-11-10-18-19-12-17(30-3)8-9-20(19)25-22(18)24(27,2)23(26)29/h4-9,12,25H,10-11,13-14H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.88654  SlogP: 3.70509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639809  Sterimol/B1: 3.15075  Sterimol/B2: 3.19451  Sterimol/B3: 5.32626
  Sterimol/B4: 7.25804  Sterimol/L: 20.1991 
 
 Surface and Volume Properties
  Accessible surface: 661.202  Positive charged surface: 448.136  Negative charged surface: 208.385  Volume: 391.25
  Hydrophobic surface: 562.283  Hydrophilic surface: 98.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.