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ASINEX-ZINC04453432

 MMsINC code: MMs00337462
Type: Ionized
Formula: C24H22N5O+
SMILES:   o1c(ccc1C)C1C2C(=CC[NH+](C2)Cc2ccccc2)C(C#N)C(=N)C1(C#N)C#N
InChI:   InChI=1/C24H21N5O/c1-16-7-8-21(30-16)22-20-13-29(12-17-5-3-2-4-6-17)10-9-18(20)19(11-25)23(28)24(22,14-26)15-27/h2-9,19-20,22,28H,10,12-13H2,1H3/p+1/b28-23-/t19-,20-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=58.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.474 g/mol  logS: -4.62214  SlogP: 2.78604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170559  Sterimol/B1: 2.22257  Sterimol/B2: 2.50486  Sterimol/B3: 6.11963
  Sterimol/B4: 8.92207  Sterimol/L: 16.5013 
 
 Surface and Volume Properties
  Accessible surface: 649.307  Positive charged surface: 358.927  Negative charged surface: 290.38  Volume: 396.75
  Hydrophobic surface: 424.851  Hydrophilic surface: 224.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00337459
ASINEX-ZINC04453432