MMsINC Database Search


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MMsINC code: MMs00080679

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O/c1-11-7-9-13(10-8-11)18-12(2)17-15-6-4-3-5-14(15)16(18)19/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2731 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.3906	SlogP: 3.70532	Reactive groups: 0

Topological Properties
Globularity: 0.0665958	Sterimol/B1: 3.61394	Sterimol/B2: 3.62883	Sterimol/B3: 3.63023
Sterimol/B4: 5.52266	Sterimol/L: 15.1173

Surface and Volume Properties
Accessible surface: 476.119	Positive charged surface: 278.154	Negative charged surface: 197.965	Volume: 252.25
Hydrophobic surface: 428.593	Hydrophilic surface: 47.526

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.