MMsINC Database Search


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MMsINC code: MMs00570248

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1(c2c(cc(cc2)\C=N\Nc2ccccc2)c2c1cccc2)C

InChI:

InChI=1/C20H17N3/c1-23-19-10-6-5-9-17(19)18-13-15(11-12-20(18)23)14-21-22-16-7-3-2-4-8-16/h2-14,22H,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5594 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.0375	SlogP: 5.1367	Reactive groups: 0

Topological Properties
Globularity: 0.00174566	Sterimol/B1: 2.08337	Sterimol/B2: 2.10886	Sterimol/B3: 2.51277
Sterimol/B4: 7.40904	Sterimol/L: 18.7931

Surface and Volume Properties
Accessible surface: 574.283	Positive charged surface: 334.175	Negative charged surface: 228.988	Volume: 308.25
Hydrophobic surface: 531.695	Hydrophilic surface: 42.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.