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IBS-ZINC04116424

 MMsINC code: MMs01881101
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1CC[NH+](CC1)CC(O)Cn1cc(c2c1cccc2)\C=C\C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O4/c1-30-22-9-6-19(7-10-22)25(29)11-8-20-16-27(24-5-3-2-4-23(20)24)18-21(28)17-26-12-14-31-15-13-26/h2-11,16,21,28H,12-15,17-18H2,1H3/p+1/b11-8+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.16024  SlogP: 2.0884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0545592  Sterimol/B1: 2.13908  Sterimol/B2: 2.78874  Sterimol/B3: 5.14048
  Sterimol/B4: 11.077  Sterimol/L: 20.6948 
 
 Surface and Volume Properties
  Accessible surface: 752.918  Positive charged surface: 521.736  Negative charged surface: 226.144  Volume: 424.875
  Hydrophobic surface: 644.105  Hydrophilic surface: 108.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01881100
IBS-ZINC04116424