MMsINC Database Search


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MMsINC code: MMs01070114

Type: Neutral
Formula: C₂₄H₂₄N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C24H24N6O/c1-17-16-20(22-18(2)27-30(23(22)26-17)19-8-4-3-5-9-19)24(31)29-14-12-28(13-15-29)21-10-6-7-11-25-21/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.12 kcal/mol

Physical Properties
Molecular Weight: 412.497 g/mol	logS: -4.95502	SlogP: 3.39474	Reactive groups: 0

Topological Properties
Globularity: 0.143781	Sterimol/B1: 2.26382	Sterimol/B2: 4.36822	Sterimol/B3: 5.70525
Sterimol/B4: 8.58258	Sterimol/L: 18.7807

Surface and Volume Properties
Accessible surface: 691.263	Positive charged surface: 454.523	Negative charged surface: 233.014	Volume: 399.875
Hydrophobic surface: 633.729	Hydrophilic surface: 57.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.