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COMGENEX-ZINC06689579

 MMsINC code: MMs01184716
Type: Tautomer
Formula: C23H37N5O3+2
SMILES:   O1CC[NH+](CC1)CCN(Cc1[nH+]ccn1Cc1cc(OC)ccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H35N5O3/c1-23(2,3)25-22(29)28(11-10-26-12-14-31-15-13-26)18-21-24-8-9-27(21)17-19-6-5-7-20(16-19)30-4/h5-9,16H,10-15,17-18H2,1-4H3,(H,25,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.581 g/mol  logS: -2.53679  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154343  Sterimol/B1: 3.08297  Sterimol/B2: 4.34084  Sterimol/B3: 5.3342
  Sterimol/B4: 9.98035  Sterimol/L: 18.0908 
 
 Surface and Volume Properties
  Accessible surface: 744.918  Positive charged surface: 613.143  Negative charged surface: 131.775  Volume: 448.125
  Hydrophobic surface: 587.251  Hydrophilic surface: 157.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs01184715
COMGENEX-ZINC06689579