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COMGENEX-ZINC04561384

 MMsINC code: MMs01146321
Type: Neutral
Formula: C28H38N2O2
SMILES:   O=C(N(CCCCC)CC(=O)N1CCc2c(cccc2)C1C)c1ccc(cc1)CCCC
InChI:   InChI=1/C28H38N2O2/c1-4-6-10-19-29(28(32)25-16-14-23(15-17-25)11-7-5-2)21-27(31)30-20-18-24-12-8-9-13-26(24)22(30)3/h8-9,12-17,22H,4-7,10-11,18-21H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -7.34958  SlogP: 5.90294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693724  Sterimol/B1: 3.7375  Sterimol/B2: 4.14618  Sterimol/B3: 4.52589
  Sterimol/B4: 8.85642  Sterimol/L: 20.2695 
 
 Surface and Volume Properties
  Accessible surface: 783.711  Positive charged surface: 537.435  Negative charged surface: 246.275  Volume: 465.125
  Hydrophobic surface: 669.685  Hydrophilic surface: 114.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.