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ASINEX-ZINC04860172

 MMsINC code: MMs00387182
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(CC[NH+](C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H26N4O4/c1-15-4-6-18(7-5-15)24-23(29)27(9-8-26(2)3)13-17-10-16-11-20-21(31-14-30-20)12-19(16)25-22(17)28/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,24,29)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.25896  SlogP: 1.73782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909516  Sterimol/B1: 2.56568  Sterimol/B2: 3.28265  Sterimol/B3: 5.32946
  Sterimol/B4: 9.57444  Sterimol/L: 20.3794 
 
 Surface and Volume Properties
  Accessible surface: 718.611  Positive charged surface: 515.154  Negative charged surface: 203.457  Volume: 410.625
  Hydrophobic surface: 519.899  Hydrophilic surface: 198.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00387181
ASINEX-ZINC04860172