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IBS-ZINC06760691

 MMsINC code: MMs01971291
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1c2c(ccc(O)c2C[NH2+]CCCN2CCCC2=O)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C25H28N2O4/c1-17-19-10-11-22(28)21(16-26-12-6-14-27-13-5-9-23(27)29)24(19)31-25(30)20(17)15-18-7-3-2-4-8-18/h2-4,7-8,10-11,26,28H,5-6,9,12-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.7954  SlogP: 2.66967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375868  Sterimol/B1: 3.00179  Sterimol/B2: 3.21978  Sterimol/B3: 4.73696
  Sterimol/B4: 8.12836  Sterimol/L: 21.199 
 
 Surface and Volume Properties
  Accessible surface: 738.083  Positive charged surface: 512.228  Negative charged surface: 225.855  Volume: 419.875
  Hydrophobic surface: 600.292  Hydrophilic surface: 137.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01971290
IBS-ZINC06760691