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PUBCHEM-ZINC05865696

 MMsINC code: MMs03423625
Type: Neutral
Formula: C24H34N5O2+
SMILES:   O=C1N(CCCCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C24H33N5O2/c1-5-7-8-9-14-27-22(30)20-21(26(4)24(27)31)25-23-28(15-17(3)16-29(20)23)19-12-10-18(6-2)11-13-19/h10-13,17H,5-9,14-16H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.63311  SlogP: 4.51107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618358  Sterimol/B1: 2.16377  Sterimol/B2: 5.1697  Sterimol/B3: 6.10612
  Sterimol/B4: 6.94299  Sterimol/L: 22.5982 
 
 Surface and Volume Properties
  Accessible surface: 757.133  Positive charged surface: 580.984  Negative charged surface: 176.149  Volume: 432.125
  Hydrophobic surface: 600.143  Hydrophilic surface: 156.99
 
 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.