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CHEMDIV-ZINC02451397

 MMsINC code: MMs00875788
Type: Ionized
Formula: C21H32N7O+
SMILES:   O1CC[NH+](CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)CC)C
InChI:   InChI=1/C21H31N7O/c1-3-17-5-6-19-18(13-17)16(2)24-21(25-19)26-20-22-14-28(15-23-20)8-4-7-27-9-11-29-12-10-27/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24,25,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.371212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -4.00125  SlogP: 0.39389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030993  Sterimol/B1: 2.30172  Sterimol/B2: 2.52019  Sterimol/B3: 5.42126
  Sterimol/B4: 8.31562  Sterimol/L: 21.6638 
 
 Surface and Volume Properties
  Accessible surface: 742.24  Positive charged surface: 599.665  Negative charged surface: 136.357  Volume: 404
  Hydrophobic surface: 567.991  Hydrophilic surface: 174.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00875787
CHEMDIV-ZINC02451397