MMsINC Database Search


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MMsINC code: MMs00626854

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(CC)C(=O)CC1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C14H18N2O2/c1-4-16-13(17)8-12(14(16)18)15-11-6-5-9(2)10(3)7-11/h5-7,12,15H,4,8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6761 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.94104	SlogP: 1.86274	Reactive groups: 0

Topological Properties
Globularity: 0.0749759	Sterimol/B1: 2.55056	Sterimol/B2: 3.08123	Sterimol/B3: 4.29446
Sterimol/B4: 5.55981	Sterimol/L: 14.24

Surface and Volume Properties
Accessible surface: 485.741	Positive charged surface: 308.135	Negative charged surface: 177.606	Volume: 248.625
Hydrophobic surface: 381.095	Hydrophilic surface: 104.646

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.