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MMsINC code: MMs01294827

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

OC(=O)c1ccccc1Nc1nc(ncc1)N1CCCCCC1

InChI:

InChI=1/C17H20N4O2/c22-16(23)13-7-3-4-8-14(13)19-15-9-10-18-17(20-15)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-12H2,(H,22,23)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.729 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.67379	SlogP: 3.2988	Reactive groups: 0

Topological Properties
Globularity: 0.0950105	Sterimol/B1: 3.5549	Sterimol/B2: 3.55751	Sterimol/B3: 4.05201
Sterimol/B4: 4.75183	Sterimol/L: 16.584

Surface and Volume Properties
Accessible surface: 550.687	Positive charged surface: 409.143	Negative charged surface: 141.545	Volume: 299.375
Hydrophobic surface: 423.55	Hydrophilic surface: 127.137

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01294828
ENAMINE-ZINC03172896