MMsINC Database Search


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MMsINC code: MMs03107861

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1cnc2c(cc(cc2)-c2cccnc2)c1NCc1cc(ccc1)C

InChI:

InChI=1/C21H18N4/c1-15-4-2-5-16(10-15)12-23-21-19-11-17(18-6-3-9-22-13-18)7-8-20(19)24-14-25-21/h2-11,13-14H,12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6164 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.6522	SlogP: 4.87872	Reactive groups: 0

Topological Properties
Globularity: 0.0743707	Sterimol/B1: 2.31428	Sterimol/B2: 4.63803	Sterimol/B3: 6.0669
Sterimol/B4: 8.79635	Sterimol/L: 15.2914

Surface and Volume Properties
Accessible surface: 603.914	Positive charged surface: 378.103	Negative charged surface: 210.178	Volume: 328.25
Hydrophobic surface: 507.211	Hydrophilic surface: 96.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.