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PUBCHEM-ZINC04781598

 MMsINC code: MMs03170746
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C(N2CC(NCC2)C)CC)cc1
InChI:   InChI=1/C23H28N4O2/c1-4-21(26-14-13-24-16(2)15-26)22-25-20-8-6-5-7-19(20)23(28)27(22)17-9-11-18(29-3)12-10-17/h5-12,16,21,24H,4,13-15H2,1-3H3/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.62956  SlogP: 3.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225307  Sterimol/B1: 2.10367  Sterimol/B2: 4.20168  Sterimol/B3: 7.27947
  Sterimol/B4: 7.32821  Sterimol/L: 15.487 
 
 Surface and Volume Properties
  Accessible surface: 636.038  Positive charged surface: 452.91  Negative charged surface: 183.128  Volume: 388
  Hydrophobic surface: 533.907  Hydrophilic surface: 102.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03170747
PUBCHEM-ZINC04781598