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PUBCHEM-ZINC03738393

 MMsINC code: MMs03065347
Type: Neutral
Formula: C23H29N3O
SMILES:   O(CCN(CC)CC)c1cc(ccc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H29N3O/c1-3-26(4-2)14-15-27-18-9-7-8-17(16-18)22-23-20(12-13-24-22)19-10-5-6-11-21(19)25-23/h5-11,16,22,24-25H,3-4,12-15H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -4.12266  SlogP: 4.21907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951069  Sterimol/B1: 3.72253  Sterimol/B2: 4.37168  Sterimol/B3: 5.31257
  Sterimol/B4: 7.66244  Sterimol/L: 16.6575 
 
 Surface and Volume Properties
  Accessible surface: 684.132  Positive charged surface: 487.977  Negative charged surface: 190.7  Volume: 380.875
  Hydrophobic surface: 601.109  Hydrophilic surface: 83.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065348
PUBCHEM-ZINC03738393