MMsINC Database Search


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MMsINC code: MMs02339936

Type: Ionized
Formula: C₁₇H₁₉N₂O₂+

SMILES:

O=C(NC(=O)C[NH+](Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-19(12-14-8-4-2-5-9-14)13-16(20)18-17(21)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7814 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -3.55972	SlogP: 0.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0515099	Sterimol/B1: 2.33197	Sterimol/B2: 3.25388	Sterimol/B3: 4.47946
Sterimol/B4: 5.35083	Sterimol/L: 18.695

Surface and Volume Properties
Accessible surface: 567.166	Positive charged surface: 349.074	Negative charged surface: 218.092	Volume: 291.375
Hydrophobic surface: 460.391	Hydrophilic surface: 106.775

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:

MMs02339935
NCID-ZINC01713438