MMsINC Database Search


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MMsINC code: MMs01965178

Type: Tautomer
Formula: C₂₀H₂₅N₅

SMILES:

n1cnc2n(Cc3ccccc3)c(C)c(c2c1N1CCN(CC1)C)C

InChI:

InChI=1/C20H25N5/c1-15-16(2)25(13-17-7-5-4-6-8-17)20-18(15)19(21-14-22-20)24-11-9-23(3)10-12-24/h4-8,14H,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.42 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -4.23587	SlogP: 3.11464	Reactive groups: 0

Topological Properties
Globularity: 0.107084	Sterimol/B1: 2.78112	Sterimol/B2: 3.96214	Sterimol/B3: 4.01929
Sterimol/B4: 7.4954	Sterimol/L: 16.5655

Surface and Volume Properties
Accessible surface: 595.114	Positive charged surface: 458.681	Negative charged surface: 133.327	Volume: 348.625
Hydrophobic surface: 524.792	Hydrophilic surface: 70.322

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

search links for this molecule:

Parent related molecule:

MMs01965177
IBS-ZINC06669813