MMsINC Database Search


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MMsINC code: MMs01307110

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1n(c(cc1C)C)-c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N4/c1-13-9-10-17(11-14(13)2)20-18-7-5-6-8-19(18)21(23-22-20)25-16(4)12-15(3)24-25/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.108 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -6.43241	SlogP: 4.71618	Reactive groups: 0

Topological Properties
Globularity: 0.0377308	Sterimol/B1: 3.02536	Sterimol/B2: 3.71018	Sterimol/B3: 5.25472
Sterimol/B4: 5.39917	Sterimol/L: 17.5406

Surface and Volume Properties
Accessible surface: 600.241	Positive charged surface: 336.325	Negative charged surface: 251.669	Volume: 332.25
Hydrophobic surface: 549.394	Hydrophilic surface: 50.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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.