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PUBCHEM-ZINC06145274

 MMsINC code: MMs03562500
Type: Neutral
Formula: C18H24N2O3
SMILES:   O(C(=O)C1CC1C(NC(=O)C1NCCCC1)c1ccccc1)C
InChI:   InChI=1/C18H24N2O3/c1-23-18(22)14-11-13(14)16(12-7-3-2-4-8-12)20-17(21)15-9-5-6-10-19-15/h2-4,7-8,13-16,19H,5-6,9-11H2,1H3,(H,20,21)/t13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.64369  SlogP: 1.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113574  Sterimol/B1: 2.3963  Sterimol/B2: 2.89598  Sterimol/B3: 3.88877
  Sterimol/B4: 8.84707  Sterimol/L: 13.8192 
 
 Surface and Volume Properties
  Accessible surface: 559.78  Positive charged surface: 408.2  Negative charged surface: 151.58  Volume: 317.375
  Hydrophobic surface: 476.423  Hydrophilic surface: 83.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03562501
PUBCHEM-ZINC06145274