MMsINC Database Search


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MMsINC code: MMs00968551

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C25H24N4O/c30-24-22-13-7-8-14-23(22)26-25(29(24)19-20-9-3-1-4-10-20)28-17-15-27(16-18-28)21-11-5-2-6-12-21/h1-14H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.552 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -5.45918	SlogP: 4.4187	Reactive groups: 0

Topological Properties
Globularity: 0.112055	Sterimol/B1: 2.23884	Sterimol/B2: 2.24476	Sterimol/B3: 5.31716
Sterimol/B4: 11.1277	Sterimol/L: 16.8499

Surface and Volume Properties
Accessible surface: 658.784	Positive charged surface: 399.346	Negative charged surface: 259.437	Volume: 391.875
Hydrophobic surface: 596.195	Hydrophilic surface: 62.589

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.