MMsINC Database Search


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MMsINC code: MMs00904387

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C22H20N4O/c1-15-8-16(2)10-19(9-15)26-14-25-20-11-18(5-6-21(20)26)22(27)24-13-17-4-3-7-23-12-17/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)=85.3593 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.12618	SlogP: 4.23374	Reactive groups: 0

Topological Properties
Globularity: 0.0544764	Sterimol/B1: 2.2833	Sterimol/B2: 2.43816	Sterimol/B3: 5.66037
Sterimol/B4: 8.39535	Sterimol/L: 18.2937

Surface and Volume Properties
Accessible surface: 656.664	Positive charged surface: 414.354	Negative charged surface: 242.309	Volume: 354.125
Hydrophobic surface: 563.994	Hydrophilic surface: 92.67

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.