MMsINC Database Search


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MMsINC code: MMs02613415

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

OCCn1ncc(c1)-c1ncc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H22N4O2/c22-9-8-21-12-14(11-19-21)16-7-6-13(10-18-16)17(23)20-15-4-2-1-3-5-15/h6-7,10-12,15,22H,1-5,8-9H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5794 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -2.2667	SlogP: 2.2663	Reactive groups: 0

Topological Properties
Globularity: 0.0299233	Sterimol/B1: 2.45778	Sterimol/B2: 3.30781	Sterimol/B3: 3.91431
Sterimol/B4: 5.88431	Sterimol/L: 20.1387

Surface and Volume Properties
Accessible surface: 591.749	Positive charged surface: 439.723	Negative charged surface: 152.026	Volume: 310.875
Hydrophobic surface: 458.796	Hydrophilic surface: 132.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.