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PUBCHEM-ZINC03694295

 MMsINC code: MMs03045282
Type: Ionized
Formula: C26H33N4O+
SMILES:   O(C)c1ccccc1-n1nc(c2CCCCNc12)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C26H32N4O/c1-31-24-13-6-5-12-23(24)30-26-22(11-7-8-16-27-26)25(28-30)21-14-17-29(18-15-21)19-20-9-3-2-4-10-20/h2-6,9-10,12-13,21,27H,7-8,11,14-19H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -4.54059  SlogP: 3.85797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744446  Sterimol/B1: 2.98377  Sterimol/B2: 3.49193  Sterimol/B3: 5.02746
  Sterimol/B4: 9.60817  Sterimol/L: 17.3063 
 
 Surface and Volume Properties
  Accessible surface: 718.265  Positive charged surface: 531.553  Negative charged surface: 186.712  Volume: 435.875
  Hydrophobic surface: 670.68  Hydrophilic surface: 47.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03045281
PUBCHEM-ZINC03694295