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PUBCHEM-ZINC06391672

 MMsINC code: MMs03703144
Type: Neutral
Formula: C18H23N3
SMILES:   n1ccccc1CC(N1CCNCC1)c1ccccc1C
InChI:   InChI=1/C18H23N3/c1-15-6-2-3-8-17(15)18(21-12-10-19-11-13-21)14-16-7-4-5-9-20-16/h2-9,18-19H,10-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -2.37018  SlogP: 2.67449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141357  Sterimol/B1: 2.12539  Sterimol/B2: 2.6847  Sterimol/B3: 4.20149
  Sterimol/B4: 9.00985  Sterimol/L: 14.1342 
 
 Surface and Volume Properties
  Accessible surface: 508.911  Positive charged surface: 365.785  Negative charged surface: 143.126  Volume: 294
  Hydrophobic surface: 476.848  Hydrophilic surface: 32.063
 
 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


MMs03703145
PUBCHEM-ZINC06391672