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COMGENEX-ZINC04720386

 MMsINC code: MMs01155525
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCCC1)CC(c1ccccc1C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H29N3O/c1-17-9-6-7-13-20(17)21(15-23(28)26-19-11-4-3-5-12-19)22-16-25-24-18(2)10-8-14-27(22)24/h6-10,13-14,16,19,21H,3-5,11-12,15H2,1-2H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.46263  SlogP: 5.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10635  Sterimol/B1: 2.19852  Sterimol/B2: 5.00114  Sterimol/B3: 6.35956
  Sterimol/B4: 6.60301  Sterimol/L: 18.0879 
 
 Surface and Volume Properties
  Accessible surface: 664.089  Positive charged surface: 459.369  Negative charged surface: 204.72  Volume: 388.25
  Hydrophobic surface: 624.967  Hydrophilic surface: 39.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.