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CHEMDIV-ZINC04437515

 MMsINC code: MMs00935586
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C)c1cc(ccc1)CN1C(CCC1=O)(C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C21H30N2O3/c1-21(20(25)22-17-9-5-3-4-6-10-17)13-12-19(24)23(21)15-16-8-7-11-18(14-16)26-2/h7-8,11,14,17H,3-6,9-10,12-13,15H2,1-2H3,(H,22,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.19407  SlogP: 3.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230078  Sterimol/B1: 2.0881  Sterimol/B2: 4.93467  Sterimol/B3: 5.87576
  Sterimol/B4: 6.11541  Sterimol/L: 12.4352 
 
 Surface and Volume Properties
  Accessible surface: 548.903  Positive charged surface: 389.904  Negative charged surface: 158.999  Volume: 363
  Hydrophobic surface: 467.241  Hydrophilic surface: 81.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.