MMsINC Database Search


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MMsINC code: MMs03679406

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N(Cc1ncccc1)Cc1ncccc1

InChI:

InChI=1/C22H24N4O/c1-17(2)18-9-11-19(12-10-18)25-22(27)26(15-20-7-3-5-13-23-20)16-21-8-4-6-14-24-21/h3-14,17H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1867 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.15192	SlogP: 5.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0621686	Sterimol/B1: 3.67782	Sterimol/B2: 3.92981	Sterimol/B3: 6.60319
Sterimol/B4: 7.64329	Sterimol/L: 16.4249

Surface and Volume Properties
Accessible surface: 659.894	Positive charged surface: 448.957	Negative charged surface: 210.937	Volume: 367.25
Hydrophobic surface: 577.548	Hydrophilic surface: 82.346

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.