MMsINC Database Search


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MMsINC code: MMs03523432

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)NCc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8181 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.64383	SlogP: 0.10114	Reactive groups: 0

Topological Properties
Globularity: 0.0588112	Sterimol/B1: 2.55483	Sterimol/B2: 3.75422	Sterimol/B3: 4.59532
Sterimol/B4: 4.80467	Sterimol/L: 16.7906

Surface and Volume Properties
Accessible surface: 532.951	Positive charged surface: 398.435	Negative charged surface: 134.516	Volume: 277.75
Hydrophobic surface: 451.653	Hydrophilic surface: 81.298

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:

MMs03523431
PUBCHEM-ZINC06070578