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COMGENEX-ZINC04572431

 MMsINC code: MMs01147691
Type: Neutral
Formula: C25H29N3O3
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C25H29N3O3/c1-3-4-5-7-18-9-11-20(12-10-18)25(29)28-17-6-8-22(28)24-26-23(27-31-24)19-13-15-21(30-2)16-14-19/h9-16,22H,3-8,17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -8.12933  SlogP: 5.55067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312417  Sterimol/B1: 2.99757  Sterimol/B2: 3.19499  Sterimol/B3: 4.3753
  Sterimol/B4: 7.00631  Sterimol/L: 25.1759 
 
 Surface and Volume Properties
  Accessible surface: 766.702  Positive charged surface: 518.653  Negative charged surface: 248.049  Volume: 420.25
  Hydrophobic surface: 663.381  Hydrophilic surface: 103.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.