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IBS-ZINC06757270

 MMsINC code: MMs01968399
Type: Ionized
Formula: C24H29N3O4+2
SMILES:   O1c2c(cccc2)C(=O)C(c2ccc(cc2)C)=C1NC(=O)C[NH+]1CC[NH+](CC1)C
CO
InChI:   InChI=1/C24H27N3O4/c1-17-6-8-18(9-7-17)22-23(30)19-4-2-3-5-20(19)31-24(22)25-21(29)16-27-12-10-26(11-13-27)14-15-28/h2-9,28H,10-16H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.95383  SlogP: -1.16918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636705  Sterimol/B1: 1.969  Sterimol/B2: 3.46515  Sterimol/B3: 4.26292
  Sterimol/B4: 13.2186  Sterimol/L: 18.0345 
 
 Surface and Volume Properties
  Accessible surface: 738.571  Positive charged surface: 534.755  Negative charged surface: 203.816  Volume: 416
  Hydrophobic surface: 597.486  Hydrophilic surface: 141.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01968398
IBS-ZINC06757270