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MMsINC code: MMs03372143

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccccc1C

InChI:

InChI=1/C15H22N2O2/c1-13-5-2-3-6-14(13)15(18)16-7-4-8-17-9-11-19-12-10-17/h2-3,5-6H,4,7-12H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4027 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.37168	SlogP: 0.03002	Reactive groups: 0

Topological Properties
Globularity: 0.0608288	Sterimol/B1: 2.0227	Sterimol/B2: 2.88691	Sterimol/B3: 4.72806
Sterimol/B4: 6.82078	Sterimol/L: 16.2493

Surface and Volume Properties
Accessible surface: 535.341	Positive charged surface: 409.159	Negative charged surface: 126.182	Volume: 277.75
Hydrophobic surface: 460.827	Hydrophilic surface: 74.514

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:

MMs03372142
PUBCHEM-ZINC05756160