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PUBCHEM-ZINC04547852

 MMsINC code: MMs03132063
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C24H30N2O3/c1-16-9-8-10-17(2)26(16)22(27)15-29-24(28)23-18-11-4-3-5-13-20(18)25-21-14-7-6-12-19(21)23/h6-7,12,14,16-17H,3-5,8-11,13,15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.43433  SlogP: 4.44994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991454  Sterimol/B1: 2.24518  Sterimol/B2: 6.2399  Sterimol/B3: 6.397
  Sterimol/B4: 7.03775  Sterimol/L: 16.5933 
 
 Surface and Volume Properties
  Accessible surface: 664.953  Positive charged surface: 446.256  Negative charged surface: 212.676  Volume: 389.75
  Hydrophobic surface: 568.716  Hydrophilic surface: 96.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.