MMsINC Database Search


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MMsINC code: MMs00286982

Type: Neutral
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O1CC[N+](CC1)(CC=C)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C18H26N2O2/c1-5-6-20(7-9-22-10-8-20)13-17(21)19-18-15(3)11-14(2)12-16(18)4/h5,11-12H,1,6-10,13H2,2-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.962 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -2.93705	SlogP: 2.58336	Reactive groups: 0

Topological Properties
Globularity: 0.0980145	Sterimol/B1: 3.50014	Sterimol/B2: 4.41095	Sterimol/B3: 4.62715
Sterimol/B4: 5.50204	Sterimol/L: 15.5117

Surface and Volume Properties
Accessible surface: 554.023	Positive charged surface: 395.586	Negative charged surface: 158.436	Volume: 316.75
Hydrophobic surface: 468.442	Hydrophilic surface: 85.581

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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Ions/Tautomers related molecules: no related molecules available.