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COMGENEX-ZINC04608420

 MMsINC code: MMs01152219
Type: Neutral
Formula: C18H23N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)C)Cc1cc(ccc1)C
InChI:   InChI=1/C18H23N3O2/c1-12-4-3-5-14(8-12)9-17-19-16-6-7-21(10-13(2)22)11-15(16)18(23)20-17/h3-5,8,13,22H,6-7,9-11H2,1-2H3,(H,19,20,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -3.3316  SlogP: 1.40639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859876  Sterimol/B1: 2.37136  Sterimol/B2: 2.54617  Sterimol/B3: 6.00995
  Sterimol/B4: 7.68092  Sterimol/L: 16.2785 
 
 Surface and Volume Properties
  Accessible surface: 580.555  Positive charged surface: 417.214  Negative charged surface: 163.341  Volume: 313
  Hydrophobic surface: 435.536  Hydrophilic surface: 145.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01152220
COMGENEX-ZINC04608420