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NIH-ZINC04296065

 MMsINC code: MMs02533963
Type: Neutral
Formula: C25H29N8+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1nc(nc2n(ncc12)-c1ccccc1)N1CCCCC1
InChI:   InChI=1/C25H28N8/c1-3-9-20(10-4-1)33-24-21(19-27-33)23(28-25(29-24)32-13-7-2-8-14-32)31-17-15-30(16-18-31)22-11-5-6-12-26-22/h1,3-6,9-12,19H,2,7-8,13-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.563 g/mol  logS: -5.47412  SlogP: 2.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384635  Sterimol/B1: 3.26747  Sterimol/B2: 3.48292  Sterimol/B3: 3.99016
  Sterimol/B4: 10.6541  Sterimol/L: 20.0206 
 
 Surface and Volume Properties
  Accessible surface: 737.808  Positive charged surface: 546.514  Negative charged surface: 186.175  Volume: 437.875
  Hydrophobic surface: 626.561  Hydrophilic surface: 111.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02533964
NIH-ZINC04296065