MMsINC Database Search


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MMsINC code: MMs02378606

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1Nc2c(cccc2)C1CN(C(=O)C)C

InChI:

InChI=1/C12H14N2O2/c1-8(15)14(2)7-10-9-5-3-4-6-11(9)13-12(10)16/h3-6,10H,7H2,1-2H3,(H,13,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9894 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.71934	SlogP: 1.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0525673	Sterimol/B1: 2.84791	Sterimol/B2: 3.18297	Sterimol/B3: 3.4287
Sterimol/B4: 4.65909	Sterimol/L: 13.2296

Surface and Volume Properties
Accessible surface: 420.632	Positive charged surface: 282.518	Negative charged surface: 138.114	Volume: 211.75
Hydrophobic surface: 333.94	Hydrophilic surface: 86.692

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.