MMsINC Database Search


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MMsINC code: MMs01593310

Type: Neutral
Formula: C₁₅H₁₇N₂O₃+

SMILES:

O(CC[n+]1cc(ccc1)C(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O3/c1-19-13-4-6-14(7-5-13)20-10-9-17-8-2-3-12(11-17)15(16)18/h2-8,11H,9-10H2,1H3,(H-,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3722 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.14358	SlogP: 1.427	Reactive groups: 0

Topological Properties
Globularity: 0.0734196	Sterimol/B1: 2.13779	Sterimol/B2: 3.94606	Sterimol/B3: 4.63835
Sterimol/B4: 6.32986	Sterimol/L: 16.4704

Surface and Volume Properties
Accessible surface: 530.697	Positive charged surface: 374.022	Negative charged surface: 156.675	Volume: 265.75
Hydrophobic surface: 378.644	Hydrophilic surface: 152.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.