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IBS-ZINC01812749

 MMsINC code: MMs01776397
Type: Neutral
Formula: C24H28N4O3
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C24H28N4O3/c1-15-7-8-19-18(13-15)22(23(25-19)24(30)31)26-21(29)14-27-9-11-28(12-10-27)20-6-4-5-16(2)17(20)3/h4-8,13,25H,9-12,14H2,1-3H3,(H,26,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.87598  SlogP: 3.55206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615044  Sterimol/B1: 2.27663  Sterimol/B2: 3.97087  Sterimol/B3: 4.00272
  Sterimol/B4: 10.0028  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 713.337  Positive charged surface: 480.828  Negative charged surface: 227.133  Volume: 409.125
  Hydrophobic surface: 559.916  Hydrophilic surface: 153.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.