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PUBCHEM-ZINC06211335

 MMsINC code: MMs03616314
Type: Neutral
Formula: C18H24N5O4+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCc1ccccc1)NCC(O)CO)C
InChI:   InChI=1/C18H23N5O4/c1-21-15-14(16(26)22(2)18(21)27)23(9-8-12-6-4-3-5-7-12)17(20-15)19-10-13(25)11-24/h3-7,13,24-25H,8-11H2,1-2H3,(H,19,20,26)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -2.48643  SlogP: 0.21817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394091  Sterimol/B1: 2.14532  Sterimol/B2: 2.62066  Sterimol/B3: 3.11705
  Sterimol/B4: 13.3263  Sterimol/L: 16.1343 
 
 Surface and Volume Properties
  Accessible surface: 642.288  Positive charged surface: 478.312  Negative charged surface: 163.976  Volume: 352.25
  Hydrophobic surface: 448.665  Hydrophilic surface: 193.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.