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CHEMDIV-ZINC02912593

 MMsINC code: MMs00889629
Type: Neutral
Formula: C23H27N3O4
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1cc(OC)c(OCC)cc1)cccc2
InChI:   InChI=1/C23H27N3O4/c1-3-29-20-11-10-16(13-21(20)28-2)14-24-22(27)17-7-6-12-26(15-17)23-25-18-8-4-5-9-19(18)30-23/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3,(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.22134  SlogP: 4.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914675  Sterimol/B1: 2.30898  Sterimol/B2: 5.21604  Sterimol/B3: 6.69115
  Sterimol/B4: 8.11822  Sterimol/L: 18.0597 
 
 Surface and Volume Properties
  Accessible surface: 741.952  Positive charged surface: 535.319  Negative charged surface: 206.633  Volume: 398.375
  Hydrophobic surface: 614.241  Hydrophilic surface: 127.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.