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PUBCHEM-ZINC05986813

 MMsINC code: MMs03478986
Type: Neutral
Formula: C19H25N3
SMILES:   n1ccccc1CC(N1CCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H25N3/c1-15-6-7-16(2)18(13-15)19(22-11-9-20-10-12-22)14-17-5-3-4-8-21-17/h3-8,13,19-20H,9-12,14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -2.8441  SlogP: 2.98291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137184  Sterimol/B1: 2.14466  Sterimol/B2: 4.93713  Sterimol/B3: 5.30845
  Sterimol/B4: 5.9881  Sterimol/L: 14.3331 
 
 Surface and Volume Properties
  Accessible surface: 537.388  Positive charged surface: 390.476  Negative charged surface: 146.912  Volume: 312.75
  Hydrophobic surface: 506.471  Hydrophilic surface: 30.917
 
 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


MMs03478987
PUBCHEM-ZINC05986813