MMsINC Database Search


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MMsINC code: MMs00286883

Type: Ionized
Formula: C₁₇H₂₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H21N3O3/c21-16(14-12-19-15-5-2-1-4-13(14)15)17(22)18-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12,19H,3,6-11H2,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3338 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -2.51901	SlogP: -0.228	Reactive groups: 0

Topological Properties
Globularity: 0.0589591	Sterimol/B1: 2.30362	Sterimol/B2: 2.91095	Sterimol/B3: 5.07521
Sterimol/B4: 5.34117	Sterimol/L: 19.5809

Surface and Volume Properties
Accessible surface: 591.439	Positive charged surface: 421.322	Negative charged surface: 164.554	Volume: 311.5
Hydrophobic surface: 430.578	Hydrophilic surface: 160.861

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:

MMs00286882
ASINEX-ZINC03148669