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COMGENEX-ZINC04877539

 MMsINC code: MMs01165558
Type: Ionized
Formula: C24H39N3O4+2
SMILES:   O1CC[NH+](CC1)CC(O)C[NH+](Cc1n(ccc1)Cc1cc(OC)ccc1)CCCOC
InChI:   InChI=1/C24H37N3O4/c1-29-13-5-9-26(20-23(28)19-25-11-14-31-15-12-25)18-22-7-4-10-27(22)17-21-6-3-8-24(16-21)30-2/h3-4,6-8,10,16,23,28H,5,9,11-15,17-20H2,1-2H3/p+2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.593 g/mol  logS: -1.84722  SlogP: -0.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14295  Sterimol/B1: 2.2686  Sterimol/B2: 3.18542  Sterimol/B3: 6.13595
  Sterimol/B4: 13.5625  Sterimol/L: 15.2943 
 
 Surface and Volume Properties
  Accessible surface: 794.208  Positive charged surface: 647.501  Negative charged surface: 146.706  Volume: 457
  Hydrophobic surface: 689.689  Hydrophilic surface: 104.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs01165557
COMGENEX-ZINC04877539