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MMsINC code: MMs00439896

Type: Ionized
Formula: C₁₉H₂₆N₃O₃+

SMILES:

O=C1N(C(=O)CC1[NH+](C)C1CCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H25N3O3/c1-13(23)20-14-8-10-16(11-9-14)22-18(24)12-17(19(22)25)21(2)15-6-4-3-5-7-15/h8-11,15,17H,3-7,12H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4616 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.45314	SlogP: 1.1243	Reactive groups: 0

Topological Properties
Globularity: 0.045572	Sterimol/B1: 3.13183	Sterimol/B2: 3.7601	Sterimol/B3: 4.15404
Sterimol/B4: 4.95995	Sterimol/L: 20.4006

Surface and Volume Properties
Accessible surface: 608.801	Positive charged surface: 421.404	Negative charged surface: 187.397	Volume: 341.125
Hydrophobic surface: 469.19	Hydrophilic surface: 139.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00439895
ASINEX-ZINC05043860