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CHEMBRIDGE-ZINC04977538

 MMsINC code: MMs00816577
Type: Neutral
Formula: C18H23N3O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-2-22-17-8-6-16(7-9-17)15-20-11-13-21(14-12-20)18-5-3-4-10-19-18/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -2.55763  SlogP: 3.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599731  Sterimol/B1: 2.94897  Sterimol/B2: 3.29504  Sterimol/B3: 4.04702
  Sterimol/B4: 6.74045  Sterimol/L: 18.0492 
 
 Surface and Volume Properties
  Accessible surface: 583.376  Positive charged surface: 435.366  Negative charged surface: 148.01  Volume: 310.5
  Hydrophobic surface: 523.745  Hydrophilic surface: 59.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00816578
CHEMBRIDGE-ZINC04977538