MMsINC Database Search


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MMsINC code: MMs00528174

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)C(NC(=O)c1cccnc1)C

InChI:

InChI=1/C14H14N2O2/c1-10(11-4-6-13(17)7-5-11)16-14(18)12-3-2-8-15-9-12/h2-10,17H,1H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1784 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.00603	SlogP: 2.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0666838	Sterimol/B1: 2.11843	Sterimol/B2: 2.32301	Sterimol/B3: 4.62144
Sterimol/B4: 6.0628	Sterimol/L: 15.0035

Surface and Volume Properties
Accessible surface: 475.386	Positive charged surface: 295.98	Negative charged surface: 179.406	Volume: 237
Hydrophobic surface: 354.3	Hydrophilic surface: 121.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.