MMsINC Database Search


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MMsINC code: MMs03264880

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(c1ccccc1C)c1ccccc1

InChI:

InChI=1/C20H17N3/c1-15-9-5-6-12-17(15)20(16-10-3-2-4-11-16)23-19-14-8-7-13-18(19)21-22-23/h2-14,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.9 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.06039	SlogP: 4.47292	Reactive groups: 0

Topological Properties
Globularity: 0.362989	Sterimol/B1: 2.07058	Sterimol/B2: 3.34488	Sterimol/B3: 6.59006
Sterimol/B4: 8.18532	Sterimol/L: 12.3753

Surface and Volume Properties
Accessible surface: 538.822	Positive charged surface: 267.835	Negative charged surface: 270.987	Volume: 304.25
Hydrophobic surface: 498.189	Hydrophilic surface: 40.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.