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ASINEX-ZINC04866527

 MMsINC code: MMs00389991
Type: Ionized
Formula: C25H28N3O+
SMILES:   O=C(N(CCc1c2c([nH]c1)cccc2)C=1CC2[NH+](C(C=1)CC2)C)c1ccccc1
InChI:   InChI=1/C25H27N3O/c1-27-20-11-12-21(27)16-22(15-20)28(25(29)18-7-3-2-4-8-18)14-13-19-17-26-24-10-6-5-9-23(19)24/h2-10,15,17,20-21,26H,11-14,16H2,1H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -4.5723  SlogP: 3.18607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967057  Sterimol/B1: 2.06842  Sterimol/B2: 2.55975  Sterimol/B3: 5.34228
  Sterimol/B4: 9.43605  Sterimol/L: 17.0018 
 
 Surface and Volume Properties
  Accessible surface: 644.696  Positive charged surface: 435.587  Negative charged surface: 205.397  Volume: 402.25
  Hydrophobic surface: 543.187  Hydrophilic surface: 101.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00389990
ASINEX-ZINC04866527