MMsINC Database Search


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MMsINC code: MMs02692796

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)CC

InChI:

InChI=1/C12H16N2O2/c1-4-12(16)13-10-5-7-11(8-6-10)14(3)9(2)15/h5-8H,4H2,1-3H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3444 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.89956	SlogP: 2.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0245759	Sterimol/B1: 2.52416	Sterimol/B2: 3.09957	Sterimol/B3: 3.31424
Sterimol/B4: 4.85625	Sterimol/L: 15.5128

Surface and Volume Properties
Accessible surface: 457.541	Positive charged surface: 308.805	Negative charged surface: 148.736	Volume: 221
Hydrophobic surface: 359.723	Hydrophilic surface: 97.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.