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PUBCHEM-ZINC04752832

 MMsINC code: MMs03166219
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NC(C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C24H26N4O2/c1-19(21-10-6-3-7-11-21)27-23(29)13-17-28(16-12-20-8-4-2-5-9-20)24(30)22-18-25-14-15-26-22/h2-11,14-15,18-19H,12-13,16-17H2,1H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.04063  SlogP: 3.52447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583079  Sterimol/B1: 2.48706  Sterimol/B2: 2.68275  Sterimol/B3: 5.69041
  Sterimol/B4: 10.0622  Sterimol/L: 19.3749 
 
 Surface and Volume Properties
  Accessible surface: 716.305  Positive charged surface: 462.589  Negative charged surface: 253.716  Volume: 404.625
  Hydrophobic surface: 620.203  Hydrophilic surface: 96.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.