MMsINC Database Search


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MMsINC code: MMs00101067

Type: Ionized
Formula: C₁₇H₂₀N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H19N3O3/c21-16(18-14-5-2-1-3-6-14)13-19-8-10-20(11-9-19)17(22)15-7-4-12-23-15/h1-7,12H,8-11,13H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7845 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.19536	SlogP: 0.259	Reactive groups: 0

Topological Properties
Globularity: 0.0476554	Sterimol/B1: 3.10253	Sterimol/B2: 3.49544	Sterimol/B3: 3.78329
Sterimol/B4: 4.19214	Sterimol/L: 19.8444

Surface and Volume Properties
Accessible surface: 584.574	Positive charged surface: 373.195	Negative charged surface: 211.379	Volume: 308.25
Hydrophobic surface: 485.404	Hydrophilic surface: 99.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00101066
ASINEX-ZINC00257734