MMsINC Database Search


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MMsINC code: MMs00093630

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1c2c(nc3c1cccc3)CCN(C2)C

InChI:

InChI=1/C14H14N2O2/c1-16-7-6-12-10(8-16)13(14(17)18)9-4-2-3-5-11(9)15-12/h2-5H,6-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.183 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.15106	SlogP: 2.18727	Reactive groups: 0

Topological Properties
Globularity: 0.0377231	Sterimol/B1: 2.43857	Sterimol/B2: 3.309	Sterimol/B3: 4.86106
Sterimol/B4: 5.04792	Sterimol/L: 13.2366

Surface and Volume Properties
Accessible surface: 444.903	Positive charged surface: 299.647	Negative charged surface: 140.135	Volume: 229.75
Hydrophobic surface: 341.054	Hydrophilic surface: 103.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.