MMsINC Database Search


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MMsINC code: MMs00084986

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1C(C[NH+](CC1C)CCC(=O)Nc1ccccc1)C

InChI:

InChI=1/C15H22N2O2/c1-12-10-17(11-13(2)19-12)9-8-15(18)16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1995 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.28829	SlogP: 0.7073	Reactive groups: 0

Topological Properties
Globularity: 0.0319979	Sterimol/B1: 2.21765	Sterimol/B2: 2.40354	Sterimol/B3: 3.94887
Sterimol/B4: 6.37832	Sterimol/L: 17.593

Surface and Volume Properties
Accessible surface: 537.938	Positive charged surface: 379.417	Negative charged surface: 158.52	Volume: 276.5
Hydrophobic surface: 427.901	Hydrophilic surface: 110.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00084985
ASINEX-ZINC00176350