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CHEMDIV-ZINC06819378

 MMsINC code: MMs01042930
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1589 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: 0.199285  Sterimol/B1: 4.3439  Sterimol/B2: 5.68635  Sterimol/B3: 6.25666
  Sterimol/B4: 7.14069  Sterimol/L: 16.957 
 
 Surface and Volume Properties
  Accessible surface: 652.708  Positive charged surface: 433.063  Negative charged surface: 216.239  Volume: 393.625
  Hydrophobic surface: 553.444  Hydrophilic surface: 99.264
 
 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.