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IBS-ZINC05026536

 MMsINC code: MMs01914545
Type: Ionized
Formula: C21H29N4O4+
SMILES:   O1CC[NH+](CC1)CCCN\C(\CC)=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O
InChI:   InChI=1/C21H28N4O4/c1-3-17(22-9-4-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)16-7-5-15(2)6-8-16/h5-8,22H,3-4,9-14H2,1-2H3,(H,23,26,28)/p+1/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.64336  SlogP: 0.13672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265465  Sterimol/B1: 2.21837  Sterimol/B2: 2.55982  Sterimol/B3: 5.01174
  Sterimol/B4: 7.62371  Sterimol/L: 22.0928 
 
 Surface and Volume Properties
  Accessible surface: 699.521  Positive charged surface: 504.335  Negative charged surface: 195.186  Volume: 393.25
  Hydrophobic surface: 513.745  Hydrophilic surface: 185.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01914542
IBS-ZINC05026536