MMsINC Database Search


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MMsINC code: MMs00091852

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCC

InChI:

InChI=1/C15H14N2O2/c1-2-16-13(18)9-17-12-8-4-6-10-5-3-7-11(14(10)12)15(17)19/h3-8H,2,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0098 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.98104	SlogP: 1.9361	Reactive groups: 0

Topological Properties
Globularity: 0.0575845	Sterimol/B1: 2.59545	Sterimol/B2: 3.85541	Sterimol/B3: 4.79726
Sterimol/B4: 5.12906	Sterimol/L: 14.8556

Surface and Volume Properties
Accessible surface: 478.232	Positive charged surface: 292.986	Negative charged surface: 175.677	Volume: 244.375
Hydrophobic surface: 367.116	Hydrophilic surface: 111.116

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.