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MMsINC code: MMs00315366

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1[NH+]1CCC(CC1)C(=O)N

InChI:

InChI=1/C18H23N3O3/c19-17(23)14-7-9-20(10-8-14)15-12-16(22)21(18(15)24)11-6-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,19,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1677 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -2.36548	SlogP: -0.86323	Reactive groups: 0

Topological Properties
Globularity: 0.0744966	Sterimol/B1: 2.78054	Sterimol/B2: 3.2913	Sterimol/B3: 4.0629
Sterimol/B4: 6.79121	Sterimol/L: 17.9965

Surface and Volume Properties
Accessible surface: 592.895	Positive charged surface: 394.823	Negative charged surface: 198.072	Volume: 327.25
Hydrophobic surface: 412.148	Hydrophilic surface: 180.747

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:

MMs00315365
ASINEX-ZINC04177398