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MMsINC code: MMs03407665

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2ncccc2c1

InChI:

InChI=1/C20H24N6O/c1-14(2)23-16-6-4-8-22-19(16)25-9-11-26(12-10-25)20(27)17-13-15-5-3-7-21-18(15)24-17/h3-8,13-14,23H,9-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.035 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -3.69391	SlogP: 2.7406	Reactive groups: 0

Topological Properties
Globularity: 0.0933607	Sterimol/B1: 3.45952	Sterimol/B2: 4.024	Sterimol/B3: 5.01599
Sterimol/B4: 6.43141	Sterimol/L: 18.1001

Surface and Volume Properties
Accessible surface: 645.427	Positive charged surface: 465.164	Negative charged surface: 174.341	Volume: 355.625
Hydrophobic surface: 519.233	Hydrophilic surface: 126.194

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.