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CHEMDIV-ZINC06872498

 MMsINC code: MMs01050131
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC)c1ccc(cc1)CCNC(=O)C(N1Cc2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C23H28N2O3/c1-4-28-19-11-9-17(10-12-19)13-14-24-22(26)21(16(2)3)25-15-18-7-5-6-8-20(18)23(25)27/h5-12,16,21H,4,13-15H2,1-3H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.6577  SlogP: 3.69097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474099  Sterimol/B1: 3.69081  Sterimol/B2: 3.73097  Sterimol/B3: 4.07079
  Sterimol/B4: 7.7466  Sterimol/L: 20.3165 
 
 Surface and Volume Properties
  Accessible surface: 704.558  Positive charged surface: 460.327  Negative charged surface: 244.231  Volume: 387.25
  Hydrophobic surface: 584.923  Hydrophilic surface: 119.635
 
 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.