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PUBCHEM-ZINC02003332

 MMsINC code: MMs02844839
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1NC(c2c(cccc2)C1C(C)C)c1ccc(NC(=O)CNC(C)C)cc1
InChI:   InChI=1/C23H29N3O2/c1-14(2)21-18-7-5-6-8-19(18)22(26-23(21)28)16-9-11-17(12-10-16)25-20(27)13-24-15(3)4/h5-12,14-15,21-22,24H,13H2,1-4H3,(H,25,27)(H,26,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.33844  SlogP: 3.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072612  Sterimol/B1: 2.53714  Sterimol/B2: 2.95124  Sterimol/B3: 6.1552
  Sterimol/B4: 7.47598  Sterimol/L: 18.0265 
 
 Surface and Volume Properties
  Accessible surface: 660.516  Positive charged surface: 431.558  Negative charged surface: 228.958  Volume: 384.5
  Hydrophobic surface: 467.63  Hydrophilic surface: 192.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02844840
PUBCHEM-ZINC02003332