MMsINC Database Search


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MMsINC code: MMs03218196

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)C(N)CC1Nc2c(C1)cccc2

InChI:

InChI=1/C11H14N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-4,8-9,13H,5-6,12H2,(H,14,15)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5241 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.25418	SlogP: 0.82517	Reactive groups: 0

Topological Properties
Globularity: 0.110148	Sterimol/B1: 3.07643	Sterimol/B2: 3.85169	Sterimol/B3: 3.93028
Sterimol/B4: 3.9788	Sterimol/L: 13.1646

Surface and Volume Properties
Accessible surface: 422.862	Positive charged surface: 272.505	Negative charged surface: 150.356	Volume: 199.5
Hydrophobic surface: 258.586	Hydrophilic surface: 164.276

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.