MMsINC Database Search


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MMsINC code: MMs00339888

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H22N2O2/c1-12-9-13(2)11-14(10-12)15(18)16-3-4-17-5-7-19-8-6-17/h9-11H,3-8H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2474 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.64383	SlogP: -0.05166	Reactive groups: 0

Topological Properties
Globularity: 0.0411686	Sterimol/B1: 2.22096	Sterimol/B2: 3.25246	Sterimol/B3: 3.66872
Sterimol/B4: 7.34924	Sterimol/L: 15.7709

Surface and Volume Properties
Accessible surface: 535.649	Positive charged surface: 411.52	Negative charged surface: 124.13	Volume: 279.875
Hydrophobic surface: 458.687	Hydrophilic surface: 76.962

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

search links for this molecule:

Parent related molecule:

MMs00339887
ASINEX-ZINC04476266