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CHEMBLOCK-ZINC01425128

 MMsINC code: MMs00520464
Type: Neutral
Formula: C25H32N2O3
SMILES:   O=C1CC(Cc2[nH]c(C(OCC3CCCCC3)=O)c(c12)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H32N2O3/c1-16-23-21(26-24(16)25(29)30-15-17-7-5-4-6-8-17)13-19(14-22(23)28)18-9-11-20(12-10-18)27(2)3/h9-12,17,19,26H,4-8,13-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.85255  SlogP: 5.03889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370614  Sterimol/B1: 2.05198  Sterimol/B2: 3.75204  Sterimol/B3: 3.75474
  Sterimol/B4: 9.69592  Sterimol/L: 21.4558 
 
 Surface and Volume Properties
  Accessible surface: 733.717  Positive charged surface: 552.905  Negative charged surface: 180.811  Volume: 416
  Hydrophobic surface: 638.212  Hydrophilic surface: 95.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.