MMsINC Database Search


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MMsINC code: MMs02609496

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1cc(cc(C)c1-c1nc2ncccc2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9788 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -5.40597	SlogP: 3.61924	Reactive groups: 0

Topological Properties
Globularity: 0.0507308	Sterimol/B1: 2.86784	Sterimol/B2: 3.18439	Sterimol/B3: 4.1347
Sterimol/B4: 4.43351	Sterimol/L: 15.0916

Surface and Volume Properties
Accessible surface: 474.426	Positive charged surface: 293.366	Negative charged surface: 173.222	Volume: 249
Hydrophobic surface: 405.052	Hydrophilic surface: 69.374

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.