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COMGENEX-ZINC04419966

 MMsINC code: MMs01137806
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N(C)C
InChI:   InChI=1/C27H37N3O2/c1-4-5-7-10-20-13-15-21(16-14-20)26(31)29-23-17-18-25(30(2)3)24(19-23)27(32)28-22-11-8-6-9-12-22/h13-19,22H,4-12H2,1-3H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -7.43435  SlogP: 5.80007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420553  Sterimol/B1: 2.69245  Sterimol/B2: 4.99943  Sterimol/B3: 5.8589
  Sterimol/B4: 7.85413  Sterimol/L: 20.7606 
 
 Surface and Volume Properties
  Accessible surface: 817.023  Positive charged surface: 611.128  Negative charged surface: 205.895  Volume: 459.25
  Hydrophobic surface: 736.732  Hydrophilic surface: 80.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.