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PUBCHEM-ZINC05095974

 MMsINC code: MMs03199469
Type: Neutral
Formula: C23H37N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)C(NC(=O)CCCCCC)Cc1ccccc1
InChI:   InChI=1/C23H37N3O3/c1-2-3-4-8-12-22(27)25-21(19-20-10-6-5-7-11-20)23(28)24-13-9-14-26-15-17-29-18-16-26/h5-7,10-11,21H,2-4,8-9,12-19H2,1H3,(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.567 g/mol  logS: -4.4262  SlogP: 2.52277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237082  Sterimol/B1: 2.59984  Sterimol/B2: 3.06112  Sterimol/B3: 4.43026
  Sterimol/B4: 7.17082  Sterimol/L: 24.2303 
 
 Surface and Volume Properties
  Accessible surface: 766.573  Positive charged surface: 606.049  Negative charged surface: 160.524  Volume: 426
  Hydrophobic surface: 661.707  Hydrophilic surface: 104.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03199470
PUBCHEM-ZINC05095974