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PUBCHEM-ZINC02942730

 MMsINC code: MMs02963945
Type: Ionized
Formula: C23H27N4O3+
SMILES:   O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C23H26N4O3/c1-3-26-14-8-9-16(26)15-24-22(28)21-17-10-4-5-11-18(17)23(29)27(25-21)19-12-6-7-13-20(19)30-2/h4-7,10-13,16H,3,8-9,14-15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.88536  SlogP: 1.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860413  Sterimol/B1: 2.23224  Sterimol/B2: 5.91703  Sterimol/B3: 6.54275
  Sterimol/B4: 7.88543  Sterimol/L: 16.0284 
 
 Surface and Volume Properties
  Accessible surface: 665.889  Positive charged surface: 458.736  Negative charged surface: 207.154  Volume: 404
  Hydrophobic surface: 562.882  Hydrophilic surface: 103.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02963944
PUBCHEM-ZINC02942730