MMsINC Database Search


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MMsINC code: MMs00431811

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(C(=O)NC)C

InChI:

InChI=1/C15H14N2O2/c1-9(14(18)16-2)17-12-8-4-6-10-5-3-7-11(13(10)12)15(17)19/h3-9H,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3605 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.98104	SlogP: 1.9345	Reactive groups: 0

Topological Properties
Globularity: 0.115187	Sterimol/B1: 2.23472	Sterimol/B2: 4.9418	Sterimol/B3: 5.06723
Sterimol/B4: 5.91318	Sterimol/L: 13.9795

Surface and Volume Properties
Accessible surface: 468.756	Positive charged surface: 291.378	Negative charged surface: 166.458	Volume: 245
Hydrophobic surface: 380.112	Hydrophilic surface: 88.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.