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COMGENEX-ZINC06734445

 MMsINC code: MMs01197140
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1[nH]c(C)c(C(=O)C(N(C(=O)C2CC2c2ccccc2)C(C)C)C)c1C)C
C
InChI:   InChI=1/C25H32N2O4/c1-7-31-25(30)22-15(4)21(16(5)26-22)23(28)17(6)27(14(2)3)24(29)20-13-19(20)18-11-9-8-10-12-18/h8-12,14,17,19-20,26H,7,13H2,1-6H3/t17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -4.32796  SlogP: 4.42014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074129  Sterimol/B1: 3.13539  Sterimol/B2: 3.89455  Sterimol/B3: 4.8235
  Sterimol/B4: 6.55035  Sterimol/L: 20.5451 
 
 Surface and Volume Properties
  Accessible surface: 706.204  Positive charged surface: 448.842  Negative charged surface: 257.362  Volume: 431
  Hydrophobic surface: 538.892  Hydrophilic surface: 167.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.