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PUBCHEM-ZINC05986814

 MMsINC code: MMs03478988
Type: Neutral
Formula: C19H25N3
SMILES:   n1ccccc1C(N1CCCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H25N3/c1-15-7-8-16(2)17(14-15)19(18-6-3-4-10-21-18)22-12-5-9-20-11-13-22/h3-4,6-8,10,14,19-20H,5,9,11-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -2.9844  SlogP: 3.17864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342649  Sterimol/B1: 2.19508  Sterimol/B2: 2.64738  Sterimol/B3: 6.28158
  Sterimol/B4: 9.62572  Sterimol/L: 11.3564 
 
 Surface and Volume Properties
  Accessible surface: 536.637  Positive charged surface: 390.462  Negative charged surface: 146.174  Volume: 313
  Hydrophobic surface: 511.54  Hydrophilic surface: 25.097
 
 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


MMs03478989
PUBCHEM-ZINC05986814