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NCID-ZINC04416993

MMsINC code: MMs02386657

Type: Neutral
Formula: C25H36N2O3
SMILES:   O(CCN(CC)CC)c1c(cccc1C(OCCN(CC)CC)=O)-c1ccccc1
InChI:   InChI=1/C25H36N2O3/c1-5-26(6-2)17-19-29-24-22(21-13-10-9-11-14-21)15-12-16-23(24)25(28)30-20-18-27(7-3)8-4/h9-16H,5-8,17-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=156.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -5.34799  SlogP: 4.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736183  Sterimol/B1: 2.36764  Sterimol/B2: 3.12801  Sterimol/B3: 5.59793
  Sterimol/B4: 10.1168  Sterimol/L: 18.2778 
 
 Surface and Volume Properties
  Accessible surface: 718.436  Positive charged surface: 503.034  Negative charged surface: 212.757  Volume: 438
  Hydrophobic surface: 615.879  Hydrophilic surface: 102.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02386658
NCID-ZINC04416993