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IBS-ZINC02406037

 MMsINC code: MMs01853580
Type: Ionized
Formula: C28H30N3O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1c
ccnc1
InChI:   InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,25,33H,7,16-17,19H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -4.49801  SlogP: 3.1354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131782  Sterimol/B1: 2.67924  Sterimol/B2: 4.30936  Sterimol/B3: 7.0403
  Sterimol/B4: 10.0453  Sterimol/L: 19.5973 
 
 Surface and Volume Properties
  Accessible surface: 815.361  Positive charged surface: 558.316  Negative charged surface: 257.044  Volume: 469.875
  Hydrophobic surface: 622.881  Hydrophilic surface: 192.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01853576
IBS-ZINC02406037