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MMsINC code: MMs00924969

Type: Ionized
Formula: C₂₀H₃₀N₃O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C1CC(=O)N(C1)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H29N3O4/c1-26-18-5-3-16(4-6-18)14-23-15-17(13-19(23)24)20(25)21-7-2-8-22-9-11-27-12-10-22/h3-6,17H,2,7-15H2,1H3,(H,21,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9472 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -1.80196	SlogP: -0.2685	Reactive groups: 0

Topological Properties
Globularity: 0.0405409	Sterimol/B1: 2.34476	Sterimol/B2: 3.18826	Sterimol/B3: 4.36642
Sterimol/B4: 6.96514	Sterimol/L: 21.9236

Surface and Volume Properties
Accessible surface: 695.209	Positive charged surface: 557.542	Negative charged surface: 137.667	Volume: 376.5
Hydrophobic surface: 557.815	Hydrophilic surface: 137.394

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:

MMs00924968
CHEMDIV-ZINC04076587