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NCID-ZINC05922485

 MMsINC code: MMs02511212
Type: Ionized
Formula: C27H31N6O2+
SMILES:   O=C(N(CCN(CC[NH2+]CCC#N)C(=O)Nc1ccccc1)c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C27H30N6O2/c28-17-10-18-29-19-20-32(26(34)30-23-11-4-1-5-12-23)21-22-33(25-15-8-3-9-16-25)27(35)31-24-13-6-2-7-14-24/h1-9,11-16,29H,10,18-22H2,(H,30,34)(H,31,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.585 g/mol  logS: -4.87956  SlogP: 3.73628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864422  Sterimol/B1: 2.54474  Sterimol/B2: 5.62161  Sterimol/B3: 6.12993
  Sterimol/B4: 9.45773  Sterimol/L: 18.3063 
 
 Surface and Volume Properties
  Accessible surface: 816.958  Positive charged surface: 486.089  Negative charged surface: 330.869  Volume: 477.375
  Hydrophobic surface: 656.863  Hydrophilic surface: 160.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02511211
NCID-ZINC05922485