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IBS-ZINC05204850

 MMsINC code: MMs01929397
Type: Neutral
Formula: C26H30N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H29N5/c1-20(2)24-17-25(30-15-13-29(14-16-30)19-21-9-5-3-6-10-21)31-26(28-24)23(18-27-31)22-11-7-4-8-12-22/h3-12,17-18,20H,13-16,19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -5.78341  SlogP: 3.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558366  Sterimol/B1: 2.2182  Sterimol/B2: 2.36694  Sterimol/B3: 4.90252
  Sterimol/B4: 10.5888  Sterimol/L: 18.3962 
 
 Surface and Volume Properties
  Accessible surface: 731.763  Positive charged surface: 509.515  Negative charged surface: 222.248  Volume: 434.75
  Hydrophobic surface: 656.324  Hydrophilic surface: 75.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01929398
IBS-ZINC05204850