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PUBCHEM-ZINC05939823

 MMsINC code: MMs03453653
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C24H24N4O/c1-2-18-8-10-19(11-9-18)23-16-21(20-6-3-4-7-22(20)27-23)24(29)26-12-5-14-28-15-13-25-17-28/h3-4,6-11,13,15-17H,2,5,12,14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.99821  SlogP: 4.74717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028377  Sterimol/B1: 2.44256  Sterimol/B2: 2.52599  Sterimol/B3: 4.6383
  Sterimol/B4: 12.8459  Sterimol/L: 16.5449 
 
 Surface and Volume Properties
  Accessible surface: 714.424  Positive charged surface: 462.997  Negative charged surface: 238.99  Volume: 387.25
  Hydrophobic surface: 598.884  Hydrophilic surface: 115.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.