MMsINC Database Search


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MMsINC code: MMs02241451

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

[nH]1cc(c2c1nc(nc2Nc1c(cccc1C)C)C)-c1ccccc1

InChI:

InChI=1/C21H20N4/c1-13-8-7-9-14(2)19(13)25-21-18-17(16-10-5-4-6-11-16)12-22-20(18)23-15(3)24-21/h4-12H,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6024 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -6.48589	SlogP: 5.29376	Reactive groups: 0

Topological Properties
Globularity: 0.187667	Sterimol/B1: 2.44537	Sterimol/B2: 5.46356	Sterimol/B3: 5.66272
Sterimol/B4: 6.22666	Sterimol/L: 12.8721

Surface and Volume Properties
Accessible surface: 559.305	Positive charged surface: 329.774	Negative charged surface: 226.58	Volume: 331.5
Hydrophobic surface: 484.49	Hydrophilic surface: 74.815

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.