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CHEMDIV-ZINC05055220

 MMsINC code: MMs00984233
Type: Neutral
Formula: C25H31N6+
SMILES:   [NH+]1(CCCCC1CC)CCCNC=1n2nc(nc2-c2c(N=1)cccc2)-c1ccccc1
InChI:   InChI=1/C25H30N6/c1-2-20-13-8-9-17-30(20)18-10-16-26-25-27-22-15-7-6-14-21(22)24-28-23(29-31(24)25)19-11-4-3-5-12-19/h3-7,11-12,14-15,20H,2,8-10,13,16-18H2,1H3,(H,26,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.565 g/mol  logS: -7.10877  SlogP: 3.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379174  Sterimol/B1: 2.26208  Sterimol/B2: 5.69918  Sterimol/B3: 6.19857
  Sterimol/B4: 8.97737  Sterimol/L: 18.6501 
 
 Surface and Volume Properties
  Accessible surface: 766.06  Positive charged surface: 538.416  Negative charged surface: 227.644  Volume: 431.25
  Hydrophobic surface: 675.374  Hydrophilic surface: 90.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00984234
CHEMDIV-ZINC05055220