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PUBCHEM-ZINC03678779

 MMsINC code: MMs03040235
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CCN(C)C)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H27N3O3/c1-26(2)12-13-29-16-10-8-15(9-11-16)21-22-18(14-20(25-21)23(27)28-3)17-6-4-5-7-19(17)24-22/h4-11,20-21,24-25H,12-14H2,1-3H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.87641  SlogP: 2.98047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754864  Sterimol/B1: 3.88646  Sterimol/B2: 4.1613  Sterimol/B3: 5.26521
  Sterimol/B4: 6.64207  Sterimol/L: 18.7472 
 
 Surface and Volume Properties
  Accessible surface: 693.049  Positive charged surface: 530.802  Negative charged surface: 158.456  Volume: 389.125
  Hydrophobic surface: 626.539  Hydrophilic surface: 66.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03040236
PUBCHEM-ZINC03678779