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CHEMDIV-ZINC06819377

 MMsINC code: MMs01042929
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N(CCCC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O2/c1-4-5-14-26(2)24(29)21-17-11-6-7-12-18(17)23(28)27(3)22(21)19-15-25-20-13-9-8-10-16(19)20/h6-13,15,21-22,25H,4-5,14H2,1-3H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.65203  SlogP: 4.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221716  Sterimol/B1: 4.1785  Sterimol/B2: 5.45034  Sterimol/B3: 5.91839
  Sterimol/B4: 7.47249  Sterimol/L: 16.3873 
 
 Surface and Volume Properties
  Accessible surface: 656.288  Positive charged surface: 431.849  Negative charged surface: 220.429  Volume: 393
  Hydrophobic surface: 552.059  Hydrophilic surface: 104.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.