MMsINC Database Search


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MMsINC code: MMs00128152

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(N)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O/c1-11-6-8-12(9-7-11)16-10-14(17(18)20)13-4-2-3-5-15(13)19-16/h2-10H,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7115 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.09464	SlogP: 3.30912	Reactive groups: 0

Topological Properties
Globularity: 0.00375975	Sterimol/B1: 2.11602	Sterimol/B2: 2.51172	Sterimol/B3: 4.66713
Sterimol/B4: 6.07826	Sterimol/L: 15.0692

Surface and Volume Properties
Accessible surface: 494.024	Positive charged surface: 267.388	Negative charged surface: 216.015	Volume: 258.5
Hydrophobic surface: 380.635	Hydrophilic surface: 113.389

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.