MMsINC Database Search


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MMsINC code: MMs03820807

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1ccccc1C(=O)NCCc1ccncc1

InChI:

InChI=1/C14H14N2O2/c17-13-4-2-1-3-12(13)14(18)16-10-7-11-5-8-15-9-6-11/h1-6,8-9,17H,7,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9862 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.74029	SlogP: 1.75967	Reactive groups: 0

Topological Properties
Globularity: 0.0552598	Sterimol/B1: 2.53662	Sterimol/B2: 3.50977	Sterimol/B3: 3.72352
Sterimol/B4: 5.83135	Sterimol/L: 15.7538

Surface and Volume Properties
Accessible surface: 485.163	Positive charged surface: 322.007	Negative charged surface: 163.156	Volume: 237.75
Hydrophobic surface: 388.228	Hydrophilic surface: 96.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.