MMsINC Database Search


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MMsINC code: MMs03116651

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NN=C1CCC(CC1)C

InChI:

InChI=1/C14H18N2O2/c1-10-2-6-12(7-3-10)15-16-14(18)11-4-8-13(17)9-5-11/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18)/b15-12-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9253 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.05376	SlogP: 2.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0381992	Sterimol/B1: 2.52071	Sterimol/B2: 2.66747	Sterimol/B3: 4.22775
Sterimol/B4: 5.62642	Sterimol/L: 15.8756

Surface and Volume Properties
Accessible surface: 494.889	Positive charged surface: 317.304	Negative charged surface: 177.585	Volume: 245.875
Hydrophobic surface: 359.825	Hydrophilic surface: 135.064

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.