MMsINC Database Search


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MMsINC code: MMs01059027

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCCC)Cc1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C23H22N4O/c1-2-14-24-21(28)16-17-10-12-19(13-11-17)27-22(18-7-4-3-5-8-18)26-20-9-6-15-25-23(20)27/h3-13,15H,2,14,16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.873 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.92361	SlogP: 4.15617	Reactive groups: 0

Topological Properties
Globularity: 0.0329284	Sterimol/B1: 2.72233	Sterimol/B2: 4.45159	Sterimol/B3: 6.10541
Sterimol/B4: 6.43351	Sterimol/L: 19.535

Surface and Volume Properties
Accessible surface: 660.561	Positive charged surface: 443.574	Negative charged surface: 216.987	Volume: 367.5
Hydrophobic surface: 575.067	Hydrophilic surface: 85.494

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.