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COMGENEX-ZINC06739980

 MMsINC code: MMs01198831
Type: Neutral
Formula: C25H32N3O3+
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)N1CC[NH+](CC1)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H31N3O3/c1-4-27-11-13-28(14-12-27)25(29)16-20(18-9-10-23(30-2)24(15-18)31-3)21-17-26-22-8-6-5-7-19(21)22/h5-10,15,17,20,26H,4,11-14,16H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -3.75108  SlogP: 2.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107996  Sterimol/B1: 4.36472  Sterimol/B2: 4.93833  Sterimol/B3: 5.18213
  Sterimol/B4: 9.30692  Sterimol/L: 18.4128 
 
 Surface and Volume Properties
  Accessible surface: 744.05  Positive charged surface: 579.29  Negative charged surface: 163.291  Volume: 432.75
  Hydrophobic surface: 622.157  Hydrophilic surface: 121.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01198832
COMGENEX-ZINC06739980