MMsINC Database Search


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MMsINC code: MMs00845361

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)CC

InChI:

InChI=1/C14H13NO2/c1-2-11-5-7-13(8-6-11)17-14(16)12-4-3-9-15-10-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4063 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.22994	SlogP: 2.86317	Reactive groups: 0

Topological Properties
Globularity: 0.0463469	Sterimol/B1: 2.4766	Sterimol/B2: 3.29431	Sterimol/B3: 3.53807
Sterimol/B4: 3.67007	Sterimol/L: 16.3366

Surface and Volume Properties
Accessible surface: 472.896	Positive charged surface: 306.55	Negative charged surface: 166.346	Volume: 228.375
Hydrophobic surface: 403.582	Hydrophilic surface: 69.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.