MMsINC Database Search


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MMsINC code: MMs00181548

Type: Tautomer
Formula: C₂₄H₂₁N₃

SMILES:

n1ccn(c1)\C(=N/c1ccc(cc1)C)\C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3/c1-19-12-14-22(15-13-19)26-24(27-17-16-25-18-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,23H,1H3/b26-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.222 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -6.1348	SlogP: 5.60192	Reactive groups: 0

Topological Properties
Globularity: 0.185101	Sterimol/B1: 3.88218	Sterimol/B2: 4.68894	Sterimol/B3: 5.95216
Sterimol/B4: 6.37912	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 607.011	Positive charged surface: 376.8	Negative charged surface: 230.211	Volume: 362
Hydrophobic surface: 577.58	Hydrophilic surface: 29.431

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

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Parent related molecule:

MMs00181547
ASINEX-ZINC00822416