MMsINC Database Search


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MMsINC code: MMs00076077

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)NC1CC1)cccc2

InChI:

InChI=1/C14H14N2O2/c17-9-10-7-16(8-14(18)15-11-5-6-11)13-4-2-1-3-12(10)13/h1-4,7,9,11H,5-6,8H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1541 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.29985	SlogP: 1.9988	Reactive groups: 1

Topological Properties
Globularity: 0.0665844	Sterimol/B1: 2.71961	Sterimol/B2: 3.10295	Sterimol/B3: 3.83648
Sterimol/B4: 7.57357	Sterimol/L: 13.3868

Surface and Volume Properties
Accessible surface: 482.353	Positive charged surface: 288.095	Negative charged surface: 188.414	Volume: 236.375
Hydrophobic surface: 323.74	Hydrophilic surface: 158.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.