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PUBCHEM-ZINC04699441

 MMsINC code: MMs03159435
Type: Neutral
Formula: C23H35N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)CC(CC(=O)Nc2ccc(cc2)C(C)C)C)CC1
InChI:   InChI=1/C23H35N3O4/c1-5-30-23(29)26-12-10-20(11-13-26)25-22(28)15-17(4)14-21(27)24-19-8-6-18(7-9-19)16(2)3/h6-9,16-17,20H,5,10-15H2,1-4H3,(H,24,27)(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.55 g/mol  logS: -4.76772  SlogP: 3.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267123  Sterimol/B1: 2.1382  Sterimol/B2: 2.92838  Sterimol/B3: 4.76528
  Sterimol/B4: 7.5313  Sterimol/L: 24.9641 
 
 Surface and Volume Properties
  Accessible surface: 781.468  Positive charged surface: 581.212  Negative charged surface: 200.256  Volume: 425.25
  Hydrophobic surface: 597.208  Hydrophilic surface: 184.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.