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COMGENEX-ZINC06764941

 MMsINC code: MMs01200403
Type: Neutral
Formula: C18H27N4O3+
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCC[NH+](C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H26N4O3/c1-12-5-7-14(8-6-12)15-11-16(25-21-15)18(24)20-13(2)17(23)19-9-10-22(3)4/h5-8,13,16H,9-11H2,1-4H3,(H,19,23)(H,20,24)/p+1/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.96787  SlogP: -0.74658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321716  Sterimol/B1: 2.46778  Sterimol/B2: 3.63727  Sterimol/B3: 3.77077
  Sterimol/B4: 7.62813  Sterimol/L: 21.015 
 
 Surface and Volume Properties
  Accessible surface: 662.646  Positive charged surface: 475.189  Negative charged surface: 187.457  Volume: 353.625
  Hydrophobic surface: 459.526  Hydrophilic surface: 203.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01200404
COMGENEX-ZINC06764941