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COMGENEX-ZINC06833854

 MMsINC code: MMs01213113
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)C2CC2c2ccccc2)CCC)C)c1C)C
InChI:   InChI=1/C25H32N2O4/c1-7-13-27(24(29)20-14-19(20)18-11-9-8-10-12-18)17(4)23(28)21-15(2)22(25(30)31-6)26(5)16(21)3/h8-12,17,19-20H,7,13-14H2,1-6H3/t17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.76932  SlogP: 4.40124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232531  Sterimol/B1: 2.34252  Sterimol/B2: 2.39636  Sterimol/B3: 7.65553
  Sterimol/B4: 10.0416  Sterimol/L: 15.5883 
 
 Surface and Volume Properties
  Accessible surface: 667.647  Positive charged surface: 472.431  Negative charged surface: 195.216  Volume: 428.75
  Hydrophobic surface: 561.595  Hydrophilic surface: 106.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.