MMsINC Database Search


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MMsINC code: MMs01949680

Type: Tautomer
Formula: C₂₄H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc2n(c1Nc1ccc(cc1C)C)C(=CC=C2)C

InChI:

InChI=1/C24H22N4/c1-15-11-12-20(16(2)13-15)26-24-23(27-22-10-6-7-17(3)28(22)24)19-14-25-21-9-5-4-8-18(19)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)=119.855 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -6.17293	SlogP: 6.27944	Reactive groups: 0

Topological Properties
Globularity: 0.192697	Sterimol/B1: 2.2545	Sterimol/B2: 2.35996	Sterimol/B3: 6.27588
Sterimol/B4: 11.6817	Sterimol/L: 14.6958

Surface and Volume Properties
Accessible surface: 617.75	Positive charged surface: 358.274	Negative charged surface: 253.779	Volume: 370.25
Hydrophobic surface: 562.192	Hydrophilic surface: 55.558

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

search links for this molecule:

Parent related molecule:

MMs01949679
IBS-ZINC05454466