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MMsINC code: MMs00084996

Type: Ionized
Formula: C₁₇H₂₅N₂O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)CCC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C17H24N2O3/c1-2-22-17(21)14-8-11-19(12-9-14)13-10-16(20)18-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8939 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -2.38663	SlogP: 0.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0281893	Sterimol/B1: 2.35482	Sterimol/B2: 2.38727	Sterimol/B3: 4.32593
Sterimol/B4: 6.03183	Sterimol/L: 20.8765

Surface and Volume Properties
Accessible surface: 606.213	Positive charged surface: 437.332	Negative charged surface: 168.881	Volume: 315.625
Hydrophobic surface: 486.999	Hydrophilic surface: 119.214

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:

MMs00084995
ASINEX-ZINC00176360