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COMGENEX-ZINC04382794

 MMsINC code: MMs01136019
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NCCc1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C24H23N3O/c28-24(25-15-14-19-9-3-1-4-10-19)17-21(20-11-5-2-6-12-20)22-18-26-23-13-7-8-16-27(22)23/h1-13,16,18,21H,14-15,17H2,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.32999  SlogP: 4.26147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837404  Sterimol/B1: 3.45621  Sterimol/B2: 3.88072  Sterimol/B3: 5.10947
  Sterimol/B4: 6.7929  Sterimol/L: 19.6453 
 
 Surface and Volume Properties
  Accessible surface: 672.812  Positive charged surface: 402.951  Negative charged surface: 269.861  Volume: 376.25
  Hydrophobic surface: 617.258  Hydrophilic surface: 55.554
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.