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CHEMDIV-ZINC04757347

 MMsINC code: MMs00947254
Type: Neutral
Formula: C27H35N3O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1
InChI:   InChI=1/C27H35N3O4/c1-7-30(8-2)25-14-18(6)21-17-20(12-13-22(21)29-25)28-27(31)19-15-23(32-9-3)26(34-11-5)24(16-19)33-10-4/h12-17H,7-11H2,1-6H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.594 g/mol  logS: -6.44319  SlogP: 5.83782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218844  Sterimol/B1: 2.77031  Sterimol/B2: 4.11703  Sterimol/B3: 5.09658
  Sterimol/B4: 9.21308  Sterimol/L: 21.5056 
 
 Surface and Volume Properties
  Accessible surface: 854.253  Positive charged surface: 605.74  Negative charged surface: 242.6  Volume: 475.125
  Hydrophobic surface: 661.068  Hydrophilic surface: 193.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.