MMsINC Database Search


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MMsINC code: MMs01751259

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(CC)c1cc2c3ncnc(N4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H20N4O/c1-2-22-12-6-7-14-13(10-12)15-16(20-14)17(19-11-18-15)21-8-4-3-5-9-21/h6-7,10-11,20H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7925 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.76353	SlogP: 3.5001	Reactive groups: 0

Topological Properties
Globularity: 0.0205407	Sterimol/B1: 2.97132	Sterimol/B2: 3.29357	Sterimol/B3: 4.16419
Sterimol/B4: 5.75105	Sterimol/L: 17.7428

Surface and Volume Properties
Accessible surface: 549.644	Positive charged surface: 404.321	Negative charged surface: 139.382	Volume: 290.875
Hydrophobic surface: 432.226	Hydrophilic surface: 117.418

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.