MMsINC Database Search


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MMsINC code: MMs02981962

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCc1ncccc1)c1cc2ncn(c2cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C22H20N4O/c1-15-6-8-20(16(2)11-15)26-14-25-19-12-17(7-9-21(19)26)22(27)24-13-18-5-3-4-10-23-18/h3-12,14H,13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.648 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.96565	SlogP: 4.23374	Reactive groups: 0

Topological Properties
Globularity: 0.0594864	Sterimol/B1: 2.43539	Sterimol/B2: 3.28576	Sterimol/B3: 4.75531
Sterimol/B4: 8.05002	Sterimol/L: 17.9964

Surface and Volume Properties
Accessible surface: 643.055	Positive charged surface: 398.447	Negative charged surface: 244.608	Volume: 352.5
Hydrophobic surface: 557.219	Hydrophilic surface: 85.836

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.