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PUBCHEM-ZINC00627069

 MMsINC code: MMs02715390
Type: Ionized
Formula: C25H28N3O3-
SMILES:   O=C(Nc1ccc(N2CCN(CC2)c2ccccc2C)cc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C25H29N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2-6,9-13,21-22H,7-8,14-17H2,1H3,(H,26,29)(H,30,31)/p-1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -3.73319  SlogP: 2.59242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362151  Sterimol/B1: 2.22867  Sterimol/B2: 2.98095  Sterimol/B3: 5.87925
  Sterimol/B4: 6.12925  Sterimol/L: 22.7786 
 
 Surface and Volume Properties
  Accessible surface: 701.068  Positive charged surface: 451.936  Negative charged surface: 249.132  Volume: 416
  Hydrophobic surface: 558.285  Hydrophilic surface: 142.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02715389
PUBCHEM-ZINC00627069