MMsINC Database Search


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MMsINC code: MMs01934850

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc2n(c1Nc1cc(cc(c1)C)C)C(=CC=C2)C

InChI:

InChI=1/C24H22N4/c1-15-11-16(2)13-18(12-15)26-24-23(27-22-10-6-7-17(3)28(22)24)20-14-25-21-9-5-4-8-19(20)21/h4-14,25-26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.304 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -6.48638	SlogP: 6.27944	Reactive groups: 0

Topological Properties
Globularity: 0.267454	Sterimol/B1: 3.8129	Sterimol/B2: 5.69742	Sterimol/B3: 5.7952
Sterimol/B4: 8.12315	Sterimol/L: 14.3953

Surface and Volume Properties
Accessible surface: 636.479	Positive charged surface: 374.178	Negative charged surface: 255.777	Volume: 372.25
Hydrophobic surface: 573.458	Hydrophilic surface: 63.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.