MMsINC Database Search


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MMsINC code: MMs02670966

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

[nH]1nc(c2c1C(CCC2C)C(C)C)-c1nn(c(c1)C)-c1ccccc1

InChI:

InChI=1/C21H26N4/c1-13(2)17-11-10-14(3)19-20(17)22-23-21(19)18-12-15(4)25(24-18)16-8-6-5-7-9-16/h5-9,12-14,17H,10-11H2,1-4H3,(H,22,23)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.341 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.48844	SlogP: 5.20772	Reactive groups: 0

Topological Properties
Globularity: 0.0728918	Sterimol/B1: 2.23556	Sterimol/B2: 3.2839	Sterimol/B3: 4.89852
Sterimol/B4: 7.58111	Sterimol/L: 17.1247

Surface and Volume Properties
Accessible surface: 596.269	Positive charged surface: 377.82	Negative charged surface: 218.449	Volume: 348
Hydrophobic surface: 476.29	Hydrophilic surface: 119.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.