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PUBCHEM-ZINC03697740

 MMsINC code: MMs03047235
Type: Ionized
Formula: C26H33N4O+
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)C)cc1
InChI:   InChI=1/C26H32N4O/c1-29-17-7-10-21(18-29)25-24-11-5-6-16-27-26(24)30(28-25)22-12-14-23(15-13-22)31-19-20-8-3-2-4-9-20/h2-4,8-9,12-15,21,27H,5-7,10-11,16-19H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.918 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: 0.0503797  Sterimol/B1: 2.0387  Sterimol/B2: 2.54848  Sterimol/B3: 5.27397
  Sterimol/B4: 11.3472  Sterimol/L: 19.9959 
 
 Surface and Volume Properties
  Accessible surface: 750.348  Positive charged surface: 554.195  Negative charged surface: 196.153  Volume: 436.375
  Hydrophobic surface: 676.567  Hydrophilic surface: 73.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03047234
PUBCHEM-ZINC03697740