MMsINC Database Search


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MMsINC code: MMs00175576

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(C(=O)CC1Cc1ccccc1)c1ccncc1

InChI:

InChI=1/C16H14N2O2/c19-15-11-13(10-12-4-2-1-3-5-12)16(20)18(15)14-6-8-17-9-7-14/h1-9,13H,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9001 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -2.22676	SlogP: 2.20377	Reactive groups: 0

Topological Properties
Globularity: 0.0479785	Sterimol/B1: 2.77296	Sterimol/B2: 3.23206	Sterimol/B3: 3.25174
Sterimol/B4: 6.56242	Sterimol/L: 14.4747

Surface and Volume Properties
Accessible surface: 479.096	Positive charged surface: 306.654	Negative charged surface: 172.442	Volume: 252.5
Hydrophobic surface: 413.238	Hydrophilic surface: 65.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.