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PUBCHEM-ZINC06166340

 MMsINC code: MMs03575784
Type: Neutral
Formula: C18H24N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCc1ccccc1)NCC(O)C)C
InChI:   InChI=1/C18H23N5O3/c1-12(24)11-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-9-13-7-5-4-6-8-13/h4-8,12,24H,9-11H2,1-3H3,(H,19,20,25)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -3.01618  SlogP: 1.24577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455204  Sterimol/B1: 2.18138  Sterimol/B2: 2.54523  Sterimol/B3: 3.65438
  Sterimol/B4: 12.0946  Sterimol/L: 15.2763 
 
 Surface and Volume Properties
  Accessible surface: 627.833  Positive charged surface: 459.404  Negative charged surface: 168.429  Volume: 342.125
  Hydrophobic surface: 460.937  Hydrophilic surface: 166.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.