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CHEMDIV-ZINC03025675

 MMsINC code: MMs00904359
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C24H27N3O/c1-17-7-6-10-21(15-17)27-18(2)26-22-16-20(11-12-23(22)27)24(28)25-14-13-19-8-4-3-5-9-19/h6-8,10-12,15-16H,3-5,9,13-14H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -6.10214  SlogP: 5.26264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377573  Sterimol/B1: 2.12417  Sterimol/B2: 2.62335  Sterimol/B3: 5.73435
  Sterimol/B4: 7.15315  Sterimol/L: 21.4545 
 
 Surface and Volume Properties
  Accessible surface: 702.045  Positive charged surface: 459.034  Negative charged surface: 243.011  Volume: 387
  Hydrophobic surface: 618.446  Hydrophilic surface: 83.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.