MMsINC Database Search


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MMsINC code: MMs00060181

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C14H14N2O2/c1-10-3-8-13(15-9-10)16-14(17)11-4-6-12(18-2)7-5-11/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9179 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.61884	SlogP: 2.65092	Reactive groups: 0

Topological Properties
Globularity: 0.00577076	Sterimol/B1: 2.33241	Sterimol/B2: 2.49621	Sterimol/B3: 3.96855
Sterimol/B4: 4.20694	Sterimol/L: 17.0426

Surface and Volume Properties
Accessible surface: 486.418	Positive charged surface: 322.55	Negative charged surface: 163.868	Volume: 239.25
Hydrophobic surface: 421.427	Hydrophilic surface: 64.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.