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COMGENEX-ZINC06869615

 MMsINC code: MMs01217966
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C24H26N2O5/c1-17-6-5-9-19(14-17)22(28)26-20(23(29)30)16-31-24(26)10-12-25(13-11-24)21(27)15-18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,29,30)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -4.951  SlogP: 1.14729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796294  Sterimol/B1: 2.5103  Sterimol/B2: 2.97046  Sterimol/B3: 5.42795
  Sterimol/B4: 8.28283  Sterimol/L: 19.7932 
 
 Surface and Volume Properties
  Accessible surface: 679.709  Positive charged surface: 415.18  Negative charged surface: 264.529  Volume: 403.625
  Hydrophobic surface: 569.984  Hydrophilic surface: 109.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01217965
COMGENEX-ZINC06869615