MMsINC Database Search


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MMsINC code: MMs02653333

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(=CC1=O)C#N

InChI:

InChI=1/C14H14N2O2/c1-3-16(4-2)11-5-6-12-10(9-15)7-14(17)18-13(12)8-11/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9256 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.73979	SlogP: 2.35878	Reactive groups: 0

Topological Properties
Globularity: 0.0674184	Sterimol/B1: 2.19272	Sterimol/B2: 2.84202	Sterimol/B3: 4.04651
Sterimol/B4: 6.49096	Sterimol/L: 12.2128

Surface and Volume Properties
Accessible surface: 456.32	Positive charged surface: 267.301	Negative charged surface: 189.019	Volume: 236.375
Hydrophobic surface: 260.517	Hydrophilic surface: 195.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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.