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IBS-ZINC06624269

 MMsINC code: MMs01958292
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1N(c2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)CCC)C
InChI:   InChI=1/C23H23N3O2/c1-3-8-20(27)26-14-13-16-15-9-4-6-11-18(15)24-21(16)23(26)17-10-5-7-12-19(17)25(2)22(23)28/h4-7,9-12,24H,3,8,13-14H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.7889  SlogP: 3.88417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222006  Sterimol/B1: 2.45819  Sterimol/B2: 4.32151  Sterimol/B3: 5.54639
  Sterimol/B4: 9.2635  Sterimol/L: 16.0198 
 
 Surface and Volume Properties
  Accessible surface: 616.502  Positive charged surface: 403.69  Negative charged surface: 207.291  Volume: 361.5
  Hydrophobic surface: 545.109  Hydrophilic surface: 71.393
 
 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.