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ANALYTICONDISCOVERY-ZINC04236405

 MMsINC code: MMs00032227
Type: Neutral
Formula: C23H23N3O5
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CN(CC2)C(=O)CCCC(O)=O
InChI:   InChI=1/C23H23N3O5/c27-20(7-4-8-21(28)29)25-11-12-26-19(14-25)22(30)24-18-10-9-16(13-17(18)23(26)31)15-5-2-1-3-6-15/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14H2,(H,24,30)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -4.3792  SlogP: 2.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236359  Sterimol/B1: 3.11995  Sterimol/B2: 3.33746  Sterimol/B3: 3.99876
  Sterimol/B4: 6.42121  Sterimol/L: 22.8704 
 
 Surface and Volume Properties
  Accessible surface: 682.104  Positive charged surface: 407.941  Negative charged surface: 263.092  Volume: 382.875
  Hydrophobic surface: 467.528  Hydrophilic surface: 214.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00032228
ANALYTICONDISCOVERY-ZINC04236405