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PUBCHEM-ZINC05773914

MMsINC code: MMs03382322

Type: Neutral
Formula: C20H28N2O2
SMILES:   OCC(NCCNC(Cc1ccccc1)CO)Cc1ccccc1
InChI:   InChI=1/C20H28N2O2/c23-15-19(13-17-7-3-1-4-8-17)21-11-12-22-20(16-24)14-18-9-5-2-6-10-18/h1-10,19-24H,11-16H2/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -2.37808  SlogP: 1.37274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128282  Sterimol/B1: 2.52121  Sterimol/B2: 3.33523  Sterimol/B3: 5.16873
  Sterimol/B4: 9.19906  Sterimol/L: 13.1519 
 
 Surface and Volume Properties
  Accessible surface: 638.499  Positive charged surface: 446.254  Negative charged surface: 192.245  Volume: 348.375
  Hydrophobic surface: 537.334  Hydrophilic surface: 101.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03382323
PUBCHEM-ZINC05773914