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IBS-ZINC04981535

 MMsINC code: MMs01910231
Type: Tautomer
Formula: C24H29N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCCN(CC)CC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)13-8-14-27-21(18-10-7-12-25-16-18)20(23(29)24(27)30)22(28)17-9-6-11-19(15-17)31-3/h6-7,9-12,15-16,20-21H,4-5,8,13-14H2,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.30726  SlogP: 2.8691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969355  Sterimol/B1: 3.53594  Sterimol/B2: 4.53258  Sterimol/B3: 6.42455
  Sterimol/B4: 8.42033  Sterimol/L: 19.1113 
 
 Surface and Volume Properties
  Accessible surface: 737.379  Positive charged surface: 494.576  Negative charged surface: 242.803  Volume: 419.125
  Hydrophobic surface: 570.148  Hydrophilic surface: 167.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01910230
IBS-ZINC04981535