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PUBCHEM-ZINC04861775

 MMsINC code: MMs03179611
Type: Ionized
Formula: C22H27N4O2+
SMILES:   O(C)c1cc(ccc1)CNC(=O)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O2/c1-28-18-6-4-5-16(13-18)14-23-21(27)15-26-11-9-17(10-12-26)22-24-19-7-2-3-8-20(19)25-22/h2-8,13,17H,9-12,14-15H2,1H3,(H,23,27)(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -3.96272  SlogP: 1.9166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355636  Sterimol/B1: 2.67523  Sterimol/B2: 3.88295  Sterimol/B3: 4.16968
  Sterimol/B4: 5.48225  Sterimol/L: 23.8544 
 
 Surface and Volume Properties
  Accessible surface: 704.182  Positive charged surface: 501.276  Negative charged surface: 202.906  Volume: 384.875
  Hydrophobic surface: 587.979  Hydrophilic surface: 116.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03179610
PUBCHEM-ZINC04861775