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CHEMDIV-ZINC06820019

 MMsINC code: MMs01043433
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc2c(ncc(C(=O)c3ccccc3)c2N2CCC(CC2)C(=O)N)cc1OC
InChI:   InChI=1/C24H25N3O4/c1-30-20-12-17-19(13-21(20)31-2)26-14-18(23(28)15-6-4-3-5-7-15)22(17)27-10-8-16(9-11-27)24(25)29/h3-7,12-14,16H,8-11H2,1-2H3,(H2,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.66182  SlogP: 3.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12501  Sterimol/B1: 2.53819  Sterimol/B2: 3.40604  Sterimol/B3: 5.2658
  Sterimol/B4: 8.59334  Sterimol/L: 16.311 
 
 Surface and Volume Properties
  Accessible surface: 652.056  Positive charged surface: 467.547  Negative charged surface: 180.861  Volume: 393.125
  Hydrophobic surface: 490.684  Hydrophilic surface: 161.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.