MMsINC Database Search


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MMsINC code: MMs01770092

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C1N2C(=NC(Nc3ccc(cc3)C)=C1\C=N\c1ccc(cc1)C)C(=CC=C2)C

InChI:

InChI=1/C24H22N4O/c1-16-6-10-19(11-7-16)25-15-21-22(26-20-12-8-17(2)9-13-20)27-23-18(3)5-4-14-28(23)24(21)29/h4-15,26H,1-3H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.501 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.35896	SlogP: 5.04374	Reactive groups: 0

Topological Properties
Globularity: 0.0279204	Sterimol/B1: 2.53678	Sterimol/B2: 2.95874	Sterimol/B3: 3.05777
Sterimol/B4: 11.6036	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 665.524	Positive charged surface: 397.276	Negative charged surface: 268.248	Volume: 381.625
Hydrophobic surface: 596.633	Hydrophilic surface: 68.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.