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IBS-ZINC02212695

MMsINC code: MMs01804514

Type: Neutral
Formula: C24H29N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C)CCc1ccccc1
InChI:   InChI=1/C24H28N6/c1-17-15-18(2)25-23-22(17)24-26-19(3)16-21(30(24)27-23)29-13-11-28(12-14-29)10-9-20-7-5-4-6-8-20/h4-8,15-16H,9-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=139.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.538 g/mol  logS: -5.62787  SlogP: 2.39571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435732  Sterimol/B1: 2.53152  Sterimol/B2: 4.66242  Sterimol/B3: 5.92771
  Sterimol/B4: 7.32792  Sterimol/L: 18.947 
 
 Surface and Volume Properties
  Accessible surface: 722.722  Positive charged surface: 501.037  Negative charged surface: 216.299  Volume: 417.5
  Hydrophobic surface: 648.797  Hydrophilic surface: 73.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1

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Ions/Tautomers related molecules


MMs01804515
IBS-ZINC02212695