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ENAMINE-ZINC03326717

 MMsINC code: MMs01373744
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(C(=O)N1CCCc2c1cccc2)C
InChI:   InChI=1/C23H29N3O2/c1-18(23(27)26-13-7-9-19-8-3-4-10-20(19)26)24-14-16-25(17-15-24)21-11-5-6-12-22(21)28-2/h3-6,8,10-12,18H,7,9,13-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.01269  SlogP: 3.18507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930493  Sterimol/B1: 2.35432  Sterimol/B2: 2.42308  Sterimol/B3: 6.89625
  Sterimol/B4: 7.79239  Sterimol/L: 18.0754 
 
 Surface and Volume Properties
  Accessible surface: 667.349  Positive charged surface: 487.806  Negative charged surface: 179.543  Volume: 386.125
  Hydrophobic surface: 617.877  Hydrophilic surface: 49.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01373745
ENAMINE-ZINC03326717