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ANALYTICONDISCOVERY-ZINC04260721

 MMsINC code: MMs00034731
Type: Neutral
Formula: C24H31N3O5
SMILES:   O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)CC1(CCCC1)CC(O)=O
InChI:   InChI=1/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.528 g/mol  logS: -5.70019  SlogP: 3.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779797  Sterimol/B1: 3.42344  Sterimol/B2: 4.41081  Sterimol/B3: 4.5204
  Sterimol/B4: 7.24995  Sterimol/L: 18.9804 
 
 Surface and Volume Properties
  Accessible surface: 710.498  Positive charged surface: 494.161  Negative charged surface: 216.337  Volume: 418.75
  Hydrophobic surface: 501.046  Hydrophilic surface: 209.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00034732
ANALYTICONDISCOVERY-ZINC04260721