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COMGENEX-ZINC04417247

 MMsINC code: MMs01137338
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N1CCCC1
InChI:   InChI=1/C27H37N3O2/c1-4-6-7-10-21-11-13-22(14-12-21)26(31)29-23-15-16-25(30-17-8-9-18-30)24(19-23)27(32)28-20(3)5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,32)(H,29,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -7.37178  SlogP: 5.80007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455398  Sterimol/B1: 2.58384  Sterimol/B2: 5.02968  Sterimol/B3: 5.73861
  Sterimol/B4: 6.72405  Sterimol/L: 22.2722 
 
 Surface and Volume Properties
  Accessible surface: 815.663  Positive charged surface: 586.492  Negative charged surface: 229.171  Volume: 461
  Hydrophobic surface: 685.314  Hydrophilic surface: 130.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.