MMsINC Database Search


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MMsINC code: MMs00652058

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)CCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7207 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.89321	SlogP: 1.75967	Reactive groups: 0

Topological Properties
Globularity: 0.0481966	Sterimol/B1: 2.9693	Sterimol/B2: 3.6209	Sterimol/B3: 3.62232
Sterimol/B4: 4.79804	Sterimol/L: 17.1328

Surface and Volume Properties
Accessible surface: 487.052	Positive charged surface: 310.848	Negative charged surface: 176.204	Volume: 236.375
Hydrophobic surface: 373.791	Hydrophilic surface: 113.261

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.