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CHEMDIV-ZINC04571770

 MMsINC code: MMs00938134
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)Cc1c2c([nH]c1)cccc2)C(=O)NCCCOCC
InChI:   InChI=1/C24H29N3O4/c1-3-31-14-6-13-25-24(29)23(17-9-11-19(30-2)12-10-17)27-22(28)15-18-16-26-21-8-5-4-7-20(18)21/h4-5,7-12,16,23,26H,3,6,13-15H2,1-2H3,(H,25,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.54485  SlogP: 3.21477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441392  Sterimol/B1: 2.98688  Sterimol/B2: 4.55733  Sterimol/B3: 5.28192
  Sterimol/B4: 8.5795  Sterimol/L: 22.2578 
 
 Surface and Volume Properties
  Accessible surface: 780.361  Positive charged surface: 553.71  Negative charged surface: 222.851  Volume: 422
  Hydrophobic surface: 631.51  Hydrophilic surface: 148.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.