MMsINC Database Search


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MMsINC code: MMs01636302

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(NC(=O)C)C(C)C

InChI:

InChI=1/C14H20N2O2/c1-9(2)13(15-11(4)17)14(18)16-12-7-5-6-10(3)8-12/h5-9,13H,1-4H3,(H,15,17)(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0517 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.97157	SlogP: 2.09422	Reactive groups: 0

Topological Properties
Globularity: 0.0912186	Sterimol/B1: 2.96447	Sterimol/B2: 4.40003	Sterimol/B3: 4.40795
Sterimol/B4: 5.2312	Sterimol/L: 15.3616

Surface and Volume Properties
Accessible surface: 503.393	Positive charged surface: 316.963	Negative charged surface: 186.43	Volume: 258.375
Hydrophobic surface: 394.262	Hydrophilic surface: 109.131

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