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COMGENEX-ZINC06869976

 MMsINC code: MMs01218187
Type: Neutral
Formula: C24H34N3O3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1C)C2CNC(=O)NC(C)C
InChI:   InChI=1/C24H33N3O3/c1-16(2)26-24(28)25-14-21-20-13-23(30-5)22(29-4)12-18(20)10-11-27(21)15-19-9-7-6-8-17(19)3/h6-9,12-13,16,21H,10-11,14-15H2,1-5H3,(H2,25,26,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.4266  SlogP: 2.76399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209522  Sterimol/B1: 3.33016  Sterimol/B2: 5.39904  Sterimol/B3: 5.8433
  Sterimol/B4: 7.36464  Sterimol/L: 16.5573 
 
 Surface and Volume Properties
  Accessible surface: 701.085  Positive charged surface: 544.054  Negative charged surface: 157.03  Volume: 429.125
  Hydrophobic surface: 608.544  Hydrophilic surface: 92.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01218188
COMGENEX-ZINC06869976