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COMGENEX-ZINC06764941

 MMsINC code: MMs01200404
Type: Tautomer
Formula: C18H26N4O3
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCCN(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)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -2.99226  SlogP: 0.67052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237301  Sterimol/B1: 2.31678  Sterimol/B2: 3.58377  Sterimol/B3: 3.69976
  Sterimol/B4: 6.71256  Sterimol/L: 22.2415 
 
 Surface and Volume Properties
  Accessible surface: 666.993  Positive charged surface: 463.842  Negative charged surface: 203.151  Volume: 347.375
  Hydrophobic surface: 518.142  Hydrophilic surface: 148.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01200403
COMGENEX-ZINC06764941