MMsINC Database Search


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MMsINC code: MMs00122749

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C20H15N3O/c1-14-6-8-15(9-7-14)19-22-18-5-3-2-4-17(18)20(24)23(19)16-10-12-21-13-11-16/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.693 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -4.893	SlogP: 4.12872	Reactive groups: 0

Topological Properties
Globularity: 0.0703147	Sterimol/B1: 2.74655	Sterimol/B2: 2.85046	Sterimol/B3: 4.03162
Sterimol/B4: 7.87285	Sterimol/L: 15.1159

Surface and Volume Properties
Accessible surface: 540.823	Positive charged surface: 337.038	Negative charged surface: 203.784	Volume: 300.5
Hydrophobic surface: 484.905	Hydrophilic surface: 55.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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.