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COMGENEX-ZINC06873444

 MMsINC code: MMs01220177
Type: Neutral
Formula: C25H35N2O3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](CC)C2C(NC(=O)Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H34N2O3/c1-6-27-13-12-19-15-21(29-4)22(30-5)16-20(19)25(27)24(17(2)3)26-23(28)14-18-10-8-7-9-11-18/h7-11,15-17,24-25H,6,12-14H2,1-5H3,(H,26,28)/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -4.57647  SlogP: 2.68474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153708  Sterimol/B1: 2.06922  Sterimol/B2: 3.85833  Sterimol/B3: 5.64028
  Sterimol/B4: 11.3504  Sterimol/L: 17.5037 
 
 Surface and Volume Properties
  Accessible surface: 705.28  Positive charged surface: 530.1  Negative charged surface: 175.18  Volume: 436.25
  Hydrophobic surface: 613.366  Hydrophilic surface: 91.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01220178
COMGENEX-ZINC06873444