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MMsINC code: MMs03098687

Type: Ionized
Formula: C₂₂H₂₅N₂O₄+

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CC([NH2+]CC1)CC(OC)=O

InChI:

InChI=1/C22H24N2O4/c1-27-21(25)12-15-13-24(11-10-23-15)22(26)28-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,15,20,23H,10-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1063 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.16813	SlogP: 1.7462	Reactive groups: 1

Topological Properties
Globularity: 0.040277	Sterimol/B1: 3.70571	Sterimol/B2: 3.84275	Sterimol/B3: 4.53241
Sterimol/B4: 7.19066	Sterimol/L: 19.7146

Surface and Volume Properties
Accessible surface: 666.305	Positive charged surface: 460.557	Negative charged surface: 196.557	Volume: 376
Hydrophobic surface: 565.726	Hydrophilic surface: 100.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03098686
PUBCHEM-ZINC04202277