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IBS-ZINC05345739

 MMsINC code: MMs01941473
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O(C)c1cc2c(n(CC)c(C)c2C(=O)NC2CC[NH+](CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C25H31N3O2/c1-4-28-18(2)24(22-16-21(30-3)10-11-23(22)28)25(29)26-20-12-14-27(15-13-20)17-19-8-6-5-7-9-19/h5-11,16,20H,4,12-15,17H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.59968  SlogP: 3.48832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558678  Sterimol/B1: 2.81246  Sterimol/B2: 3.71208  Sterimol/B3: 5.31623
  Sterimol/B4: 9.00974  Sterimol/L: 18.8395 
 
 Surface and Volume Properties
  Accessible surface: 722.147  Positive charged surface: 513.431  Negative charged surface: 204.364  Volume: 425.125
  Hydrophobic surface: 636.583  Hydrophilic surface: 85.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01941472
IBS-ZINC05345739