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CHEMBLOCK-ZINC01080487

 MMsINC code: MMs00515259
Type: Neutral
Formula: C24H26N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCCCCC1
InChI:   InChI=1/C24H25N7/c1-2-10-17-29(16-9-1)22-26-23(30-18-15-25-19-30)28-24(27-22)31(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-15,18-19H,1-2,9-10,16-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.36318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.521 g/mol  logS: -7.01158  SlogP: 4.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096905  Sterimol/B1: 3.03655  Sterimol/B2: 4.90074  Sterimol/B3: 6.98807
  Sterimol/B4: 8.55147  Sterimol/L: 15.9296 
 
 Surface and Volume Properties
  Accessible surface: 693.03  Positive charged surface: 530.702  Negative charged surface: 162.328  Volume: 414
  Hydrophobic surface: 552.959  Hydrophilic surface: 140.071
 
 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


MMs00515260
CHEMBLOCK-ZINC01080487