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MMsINC code: MMs00994249

Type: Ionized
Formula: C₂₁H₃₀N₃O₃+

SMILES:

o1c2c(c(C(=O)NC3CCCC3)c1C)c(C[NH+]1CCN(CC1)C)c(O)cc2

InChI:

InChI=1/C21H29N3O3/c1-14-19(21(26)22-15-5-3-4-6-15)20-16(17(25)7-8-18(20)27-14)13-24-11-9-23(2)10-12-24/h7-8,15,25H,3-6,9-13H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2339 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.77749	SlogP: 1.71592	Reactive groups: 0

Topological Properties
Globularity: 0.202672	Sterimol/B1: 2.19167	Sterimol/B2: 4.55069	Sterimol/B3: 6.16255
Sterimol/B4: 8.7752	Sterimol/L: 13.7284

Surface and Volume Properties
Accessible surface: 621.878	Positive charged surface: 487.391	Negative charged surface: 131.453	Volume: 373.5
Hydrophobic surface: 550.404	Hydrophilic surface: 71.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00994248
CHEMDIV-ZINC05182688