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COMGENEX-ZINC06835275

 MMsINC code: MMs01214130
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCC(CC2)C)C(=O)N1CCN(CC1)C(=O)C
InChI:   InChI=1/C24H33N3O4/c1-17-7-9-24(10-8-17)27(22(29)20-6-4-5-18(2)15-20)21(16-31-24)23(30)26-13-11-25(12-14-26)19(3)28/h4-6,15,17,21H,7-14,16H2,1-3H3/t17-,21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.5221  SlogP: 2.43312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124309  Sterimol/B1: 2.34463  Sterimol/B2: 3.33322  Sterimol/B3: 4.60441
  Sterimol/B4: 12.8211  Sterimol/L: 15.7496 
 
 Surface and Volume Properties
  Accessible surface: 684.347  Positive charged surface: 480.572  Negative charged surface: 203.775  Volume: 420
  Hydrophobic surface: 587.917  Hydrophilic surface: 96.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.