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CHEMDIV-ZINC06751180

 MMsINC code: MMs01014075
Type: Neutral
Formula: C26H30N2O
SMILES:   O=C(NCCC(C)C)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1
InChI:   InChI=1/C26H30N2O/c1-19(2)16-17-27-26(29)21-12-14-23(15-13-21)28-24-11-7-6-10-22(24)18-25(28)20-8-4-3-5-9-20/h3-5,8-9,12-15,18-19H,6-7,10-11,16-17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -6.73551  SlogP: 5.79894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473659  Sterimol/B1: 3.25228  Sterimol/B2: 4.80173  Sterimol/B3: 5.38103
  Sterimol/B4: 8.37026  Sterimol/L: 18.6237 
 
 Surface and Volume Properties
  Accessible surface: 704.185  Positive charged surface: 483.414  Negative charged surface: 220.771  Volume: 408.125
  Hydrophobic surface: 613.72  Hydrophilic surface: 90.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.