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IBS-ZINC02106959

 MMsINC code: MMs01786567
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(cc1)CCN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O
InChI:   InChI=1/C24H25N3O3/c1-24-22-19(18-5-3-4-6-20(18)25-22)12-14-27(24)21(28)15-26(23(24)29)13-11-16-7-9-17(30-2)10-8-16/h3-10,25H,11-15H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.47409  SlogP: 3.17274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775468  Sterimol/B1: 2.15555  Sterimol/B2: 4.27331  Sterimol/B3: 5.93317
  Sterimol/B4: 8.25395  Sterimol/L: 18.0949 
 
 Surface and Volume Properties
  Accessible surface: 665.242  Positive charged surface: 440.483  Negative charged surface: 219.083  Volume: 388.375
  Hydrophobic surface: 574.334  Hydrophilic surface: 90.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.