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MMsINC code: MMs01720913

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCCCCCC2)cc1

InChI:

InChI=1/C17H24N2O2/c1-14(20)15-7-9-16(10-8-15)18-17(21)13-19-11-5-3-2-4-6-12-19/h7-10H,2-6,11-13H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3401 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.24388	SlogP: 1.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0580119	Sterimol/B1: 2.60471	Sterimol/B2: 3.37283	Sterimol/B3: 4.45476
Sterimol/B4: 6.21464	Sterimol/L: 16.5341

Surface and Volume Properties
Accessible surface: 554.7	Positive charged surface: 398.208	Negative charged surface: 156.492	Volume: 304
Hydrophobic surface: 467.893	Hydrophilic surface: 86.807

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:

MMs01720912
ENAMINE-ZINC07016212