MMsINC Database Search


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MMsINC code: MMs00329340

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccccc1CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4/c1-15-5-8-18(9-6-15)24-14-23-19-12-16(7-10-20(19)24)22-13-17-4-2-3-11-21-17/h2-12,14,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.087 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.45551	SlogP: 4.60742	Reactive groups: 0

Topological Properties
Globularity: 0.0345947	Sterimol/B1: 2.52461	Sterimol/B2: 3.43602	Sterimol/B3: 3.84973
Sterimol/B4: 6.69419	Sterimol/L: 19.761

Surface and Volume Properties
Accessible surface: 601.718	Positive charged surface: 373.166	Negative charged surface: 228.552	Volume: 319.25
Hydrophobic surface: 540.354	Hydrophilic surface: 61.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.