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COMGENEX-ZINC06777236

 MMsINC code: MMs01209560
Type: Neutral
Formula: C24H35N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C(C)C)C(=O)NC(CC)C
InChI:   InChI=1/C24H35N3O4/c1-6-18(5)25-21(28)20-15-31-24(11-13-26(14-12-24)22(29)16(2)3)27(20)23(30)19-10-8-7-9-17(19)4/h7-10,16,18,20H,6,11-15H2,1-5H3,(H,25,28)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -4.305  SlogP: 2.72542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135742  Sterimol/B1: 3.43363  Sterimol/B2: 5.46308  Sterimol/B3: 5.47086
  Sterimol/B4: 5.48217  Sterimol/L: 17.2653 
 
 Surface and Volume Properties
  Accessible surface: 652.942  Positive charged surface: 465.253  Negative charged surface: 187.689  Volume: 426.375
  Hydrophobic surface: 533.471  Hydrophilic surface: 119.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.