MMsINC Database Search


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MMsINC code: MMs00074832

Type: Ionized
Formula: C₁₆H₂₀N₃O₃+

SMILES:

O=C1N(C(=O)CC1[NH+]1CCC(CC1)C(=O)N)c1ccccc1

InChI:

InChI=1/C16H19N3O3/c17-15(21)11-6-8-18(9-7-11)13-10-14(20)19(16(13)22)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,17,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3301 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.35997	SlogP: -0.9013	Reactive groups: 0

Topological Properties
Globularity: 0.102778	Sterimol/B1: 2.65419	Sterimol/B2: 3.36091	Sterimol/B3: 3.9266
Sterimol/B4: 6.52003	Sterimol/L: 16.0053

Surface and Volume Properties
Accessible surface: 528.415	Positive charged surface: 348.916	Negative charged surface: 179.499	Volume: 289.25
Hydrophobic surface: 352.121	Hydrophilic surface: 176.294

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:

MMs00074831
ASINEX-ZINC00100355