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CHEMDIV-ZINC06900676

MMsINC code: MMs01058897

Type: Ionized
Formula: C18H20N5O+
SMILES:   O=C(N1CC[NH+](CC1)C)c1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C18H19N5O/c1-21-9-11-22(12-10-21)18(24)14-4-6-15(7-5-14)23-13-20-16-3-2-8-19-17(16)23/h2-8,13H,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -3.56385  SlogP: 0.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735308  Sterimol/B1: 2.23567  Sterimol/B2: 3.76539  Sterimol/B3: 5.18154
  Sterimol/B4: 5.68343  Sterimol/L: 17.7376 
 
 Surface and Volume Properties
  Accessible surface: 575.016  Positive charged surface: 425.155  Negative charged surface: 149.861  Volume: 317.5
  Hydrophobic surface: 463.242  Hydrophilic surface: 111.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs01058896
CHEMDIV-ZINC06900676