MMsINC Database Search


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MMsINC code: MMs01024593

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1cnc(Nc2ccc(cc2)C)cc1Nc1ccc(cc1C)C

InChI:

InChI=1/C19H20N4/c1-13-4-7-16(8-5-13)22-18-11-19(21-12-20-18)23-17-9-6-14(2)10-15(17)3/h4-12H,1-3H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.257 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.25921	SlogP: 4.88906	Reactive groups: 0

Topological Properties
Globularity: 0.0250962	Sterimol/B1: 2.82791	Sterimol/B2: 2.9533	Sterimol/B3: 3.27884
Sterimol/B4: 5.80462	Sterimol/L: 18.9207

Surface and Volume Properties
Accessible surface: 592.045	Positive charged surface: 386.919	Negative charged surface: 205.125	Volume: 312.125
Hydrophobic surface: 513.533	Hydrophilic surface: 78.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.