MMsINC Database Search


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MMsINC code: MMs02241454

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1cc(c2c1nc(nc2Nc1cc(ccc1)C)C)-c1ccccc1

InChI:

InChI=1/C20H18N4/c1-13-7-6-10-16(11-13)24-20-18-17(15-8-4-3-5-9-15)12-21-19(18)22-14(2)23-20/h3-12H,1-2H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.43 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -6.63887	SlogP: 4.98534	Reactive groups: 0

Topological Properties
Globularity: 0.0786397	Sterimol/B1: 2.50034	Sterimol/B2: 3.79258	Sterimol/B3: 4.41499
Sterimol/B4: 9.59311	Sterimol/L: 13.4135

Surface and Volume Properties
Accessible surface: 568.714	Positive charged surface: 345.987	Negative charged surface: 217.678	Volume: 316.125
Hydrophobic surface: 488.971	Hydrophilic surface: 79.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.