MMsINC Database Search


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MMsINC code: MMs01569701

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1cn(nc1)C(c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3/c1-3-7-17(8-4-1)18-11-13-20(14-12-18)21(24-16-22-15-23-24)19-9-5-2-6-10-19/h1-16,21H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.807 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.83957	SlogP: 4.6783	Reactive groups: 0

Topological Properties
Globularity: 0.113753	Sterimol/B1: 3.55769	Sterimol/B2: 4.72042	Sterimol/B3: 5.08953
Sterimol/B4: 6.61788	Sterimol/L: 16.1709

Surface and Volume Properties
Accessible surface: 562.952	Positive charged surface: 305.347	Negative charged surface: 247.352	Volume: 316.125
Hydrophobic surface: 487.755	Hydrophilic surface: 75.197

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.