MMsINC Database Search


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MMsINC code: MMs02631896

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)NC1CC(C)C

InChI:

InChI=1/C14H18N2O2/c1-10(2)8-12-13(17)16(14(18)15-12)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5357 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.36181	SlogP: 2.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0942248	Sterimol/B1: 2.18485	Sterimol/B2: 2.86355	Sterimol/B3: 4.95085
Sterimol/B4: 5.58529	Sterimol/L: 14.8189

Surface and Volume Properties
Accessible surface: 480.858	Positive charged surface: 301.576	Negative charged surface: 179.282	Volume: 248.75
Hydrophobic surface: 339.962	Hydrophilic surface: 140.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.