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PUBCHEM-ZINC05694910

 MMsINC code: MMs03351157
Type: Neutral
Formula: C21H28N5O2+
SMILES:   O=C1N(CCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1cc(ccc1)C)C)C
InChI:   InChI=1/C21H27N5O2/c1-5-6-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12-15(3)13-26(17)20)16-9-7-8-14(2)11-16/h7-9,11,15H,5-6,10,12-13H2,1-4H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.08745  SlogP: 3.47692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065255  Sterimol/B1: 3.23033  Sterimol/B2: 4.81083  Sterimol/B3: 5.72351
  Sterimol/B4: 6.34707  Sterimol/L: 19.1607 
 
 Surface and Volume Properties
  Accessible surface: 674.342  Positive charged surface: 502.583  Negative charged surface: 171.759  Volume: 378.75
  Hydrophobic surface: 543.925  Hydrophilic surface: 130.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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.