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NCID-ZINC01668058

MMsINC code: MMs02304170

Type: Ionized
Formula: C20H26NO+
SMILES:   OC(C([NH+]1CCCCC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -3.61292  SlogP: 2.49557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223836  Sterimol/B1: 3.25928  Sterimol/B2: 3.37874  Sterimol/B3: 5.11832
  Sterimol/B4: 6.76985  Sterimol/L: 14.7075 
 
 Surface and Volume Properties
  Accessible surface: 549.817  Positive charged surface: 372.912  Negative charged surface: 176.906  Volume: 324
  Hydrophobic surface: 512.443  Hydrophilic surface: 37.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs02304169
NCID-ZINC01668058