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CHEMDIV-ZINC04794588

 MMsINC code: MMs00957334
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(N(C)C)cc1)C1CCCCCC1
InChI:   InChI=1/C25H32N2O3/c1-16-23-21(26-24(16)25(29)30-20-8-6-4-5-7-9-20)14-18(15-22(23)28)17-10-12-19(13-11-17)27(2)3/h10-13,18,20,26H,4-9,14-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.66454  SlogP: 5.18139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400797  Sterimol/B1: 2.27773  Sterimol/B2: 2.98915  Sterimol/B3: 4.32758
  Sterimol/B4: 8.05353  Sterimol/L: 21.4387 
 
 Surface and Volume Properties
  Accessible surface: 717.163  Positive charged surface: 530.15  Negative charged surface: 187.013  Volume: 410.5
  Hydrophobic surface: 625.503  Hydrophilic surface: 91.66
 
 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.