MMsINC Database Search


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MMsINC code: MMs00920640

Type: Tautomer
Formula: C₂₃H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C23H20N4/c1-15-7-9-17(10-8-15)25-23-22(26-21-13-16(2)11-12-27(21)23)19-14-24-20-6-4-3-5-18(19)20/h3-14,24-25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.113 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.0367	SlogP: 5.97102	Reactive groups: 0

Topological Properties
Globularity: 0.123172	Sterimol/B1: 2.3232	Sterimol/B2: 2.332	Sterimol/B3: 5.46967
Sterimol/B4: 11.7783	Sterimol/L: 15.1566

Surface and Volume Properties
Accessible surface: 629.164	Positive charged surface: 359.154	Negative charged surface: 259.486	Volume: 354.75
Hydrophobic surface: 559.761	Hydrophilic surface: 69.403

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:

MMs00920639
CHEMDIV-ZINC03909835