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PUBCHEM-ZINC06349709

 MMsINC code: MMs03679718
Type: Neutral
Formula: C21H28N5O2+
SMILES:   O=C1N(CCCCC)C(=O)N(c2[nH]c3[n+](c12)CCN3c1cc(C)c(cc1)C)C
InChI:   InChI=1/C21H27N5O2/c1-5-6-7-10-26-19(27)17-18(23(4)21(26)28)22-20-24(11-12-25(17)20)16-9-8-14(2)15(3)13-16/h8-9,13H,5-7,10-12H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.67305  SlogP: 3.53934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279569  Sterimol/B1: 2.4378  Sterimol/B2: 3.66971  Sterimol/B3: 4.33201
  Sterimol/B4: 6.31345  Sterimol/L: 20.762 
 
 Surface and Volume Properties
  Accessible surface: 673.855  Positive charged surface: 505.385  Negative charged surface: 168.47  Volume: 376
  Hydrophobic surface: 542.9  Hydrophilic surface: 130.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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: no related molecules available.