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CHEMSTAR-ZINC04064954

MMsINC code: MMs01093043

Type: Neutral
Formula: C21H26N5+
SMILES:   [NH2+](Cc1ccccc1)C1(CCCCC1)c1nnnn1-c1ccccc1C
InChI:   InChI=1/C21H25N5/c1-17-10-6-7-13-19(17)26-20(23-24-25-26)21(14-8-3-9-15-21)22-16-18-11-4-2-5-12-18/h2,4-7,10-13,22H,3,8-9,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -4.00077  SlogP: 3.47162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285594  Sterimol/B1: 2.14464  Sterimol/B2: 3.61797  Sterimol/B3: 6.73608
  Sterimol/B4: 8.98367  Sterimol/L: 12.7489 
 
 Surface and Volume Properties
  Accessible surface: 572.224  Positive charged surface: 339.361  Negative charged surface: 200.08  Volume: 360.125
  Hydrophobic surface: 536.231  Hydrophilic surface: 35.993
 
 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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Ions/Tautomers related molecules


MMs01093044
CHEMSTAR-ZINC04064954