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PUBCHEM-ZINC05797392

 MMsINC code: MMs03390334
Type: Ionized
Formula: C23H30N6O2+2
SMILES:   O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccc(cc1
)C)C)C
InChI:   InChI=1/C23H28N6O2/c1-16-7-9-18(10-8-16)29-17(2)15-28-19-20(24-22(28)29)25(3)23(31)27(21(19)30)14-13-26-11-5-4-6-12-26/h7-10,15H,4-6,11-14H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.58965  SlogP: 1.24174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239476  Sterimol/B1: 3.33114  Sterimol/B2: 3.39015  Sterimol/B3: 3.70035
  Sterimol/B4: 7.48538  Sterimol/L: 22.084 
 
 Surface and Volume Properties
  Accessible surface: 721.881  Positive charged surface: 554.319  Negative charged surface: 167.562  Volume: 417
  Hydrophobic surface: 584.386  Hydrophilic surface: 137.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  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:


MMs03390333
PUBCHEM-ZINC05797392