MMsINC Database Search


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MMsINC code: MMs03451968

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CCC)c1ccc(cc1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H18N2O3/c1-3-9-21-14-7-6-12(10-15(14)20-2)16(19)18-13-5-4-8-17-11-13/h4-8,10-11H,3,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0336 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.72647	SlogP: 3.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0154487	Sterimol/B1: 2.42711	Sterimol/B2: 2.55254	Sterimol/B3: 2.79385
Sterimol/B4: 8.2215	Sterimol/L: 18.3954

Surface and Volume Properties
Accessible surface: 556.544	Positive charged surface: 407.153	Negative charged surface: 149.391	Volume: 280.75
Hydrophobic surface: 468.637	Hydrophilic surface: 87.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.