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PUBCHEM-ZINC03725419

 MMsINC code: MMs03057766
Type: Neutral
Formula: C18H23N3O
SMILES:   O(CC)c1ccccc1C(N1CCNCC1)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-2-22-17-9-4-3-7-15(17)18(16-8-5-6-10-20-16)21-13-11-19-12-14-21/h3-10,18-19H,2,11-14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -2.21238  SlogP: 2.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281883  Sterimol/B1: 2.37251  Sterimol/B2: 4.92523  Sterimol/B3: 6.36707
  Sterimol/B4: 6.85326  Sterimol/L: 13.3203 
 
 Surface and Volume Properties
  Accessible surface: 549.582  Positive charged surface: 413.304  Negative charged surface: 136.279  Volume: 306.5
  Hydrophobic surface: 492.812  Hydrophilic surface: 56.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057767
PUBCHEM-ZINC03725419