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CHEMDIV-ZINC04740158

 MMsINC code: MMs00946412
Type: Ionized
Formula: C21H32N7O2+
SMILES:   O1CC[NH+](CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(OCC)ccc2n1)C
InChI:   InChI=1/C21H31N7O2/c1-3-30-17-5-6-19-18(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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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.28346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.534 g/mol  logS: -3.3897  SlogP: 0.23022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258349  Sterimol/B1: 2.54761  Sterimol/B2: 3.2131  Sterimol/B3: 4.45267
  Sterimol/B4: 9.56332  Sterimol/L: 21.9784 
 
 Surface and Volume Properties
  Accessible surface: 768.256  Positive charged surface: 627.002  Negative charged surface: 134.989  Volume: 412.125
  Hydrophobic surface: 587.29  Hydrophilic surface: 180.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00946411
CHEMDIV-ZINC04740158