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ENAMINE-ZINC05933102

 MMsINC code: MMs01645407
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(C(N1CCN(CC1)C(=O)c1ccccc1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H25N3O2/c1-16-21(19-10-6-7-11-20(19)24-16)22(27)17(2)25-12-14-26(15-13-25)23(28)18-8-4-3-5-9-18/h3-11,17,24H,12-15H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.5015  SlogP: 3.50552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796693  Sterimol/B1: 2.11545  Sterimol/B2: 2.97655  Sterimol/B3: 5.28164
  Sterimol/B4: 8.2982  Sterimol/L: 17.5033 
 
 Surface and Volume Properties
  Accessible surface: 643.846  Positive charged surface: 388.64  Negative charged surface: 252.021  Volume: 372.875
  Hydrophobic surface: 546.505  Hydrophilic surface: 97.341
 
 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


MMs01645408
ENAMINE-ZINC05933102