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PUBCHEM-ZINC04158311

 MMsINC code: MMs03095043
Type: Neutral
Formula: C24H31N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N(CCC)CCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H31N3O2/c1-5-11-26(12-6-2)24(28)16-21(19-8-7-9-20(15-19)29-4)22-17-25-23-14-18(3)10-13-27(22)23/h7-10,13-15,17,21H,5-6,11-12,16H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -3.83337  SlogP: 4.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227921  Sterimol/B1: 2.1239  Sterimol/B2: 2.53364  Sterimol/B3: 8.16311
  Sterimol/B4: 11.1603  Sterimol/L: 17.2373 
 
 Surface and Volume Properties
  Accessible surface: 709.916  Positive charged surface: 499.283  Negative charged surface: 210.633  Volume: 410.5
  Hydrophobic surface: 621.248  Hydrophilic surface: 88.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.