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NCID-ZINC01665809

 MMsINC code: MMs02301964
Type: Neutral
Formula: C24H30N2O2
SMILES:   O1CCN(CC1)C(C(N1CCCCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H30N2O2/c27-24(21-12-6-2-7-13-21)23(25-14-8-3-9-15-25)22(20-10-4-1-5-11-20)26-16-18-28-19-17-26/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.2991  SlogP: 3.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19563  Sterimol/B1: 3.41614  Sterimol/B2: 4.85329  Sterimol/B3: 5.0251
  Sterimol/B4: 6.8959  Sterimol/L: 13.5134 
 
 Surface and Volume Properties
  Accessible surface: 595.12  Positive charged surface: 450.399  Negative charged surface: 144.722  Volume: 385.875
  Hydrophobic surface: 570.309  Hydrophilic surface: 24.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02301965
NCID-ZINC01665809