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NCID-ZINC05340039

 MMsINC code: MMs02452795
Type: Neutral
Formula: C21H26N2O3
SMILES:   O1CCCCC1OCCC1CC2N(CCc3c2[nH]c2c3cccc2)C1=O
InChI:   InChI=1/C21H26N2O3/c24-21-14(9-12-26-19-7-3-4-11-25-19)13-18-20-16(8-10-23(18)21)15-5-1-2-6-17(15)22-20/h1-2,5-6,14,18-19,22H,3-4,7-13H2/t14-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.28073  SlogP: 3.64237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334911  Sterimol/B1: 3.62165  Sterimol/B2: 4.03763  Sterimol/B3: 4.32096
  Sterimol/B4: 4.64614  Sterimol/L: 20.3534 
 
 Surface and Volume Properties
  Accessible surface: 633.178  Positive charged surface: 464.772  Negative charged surface: 162.563  Volume: 347.375
  Hydrophobic surface: 568.125  Hydrophilic surface: 65.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.