MMsINC Database Search


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MMsINC code: MMs02799187

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(Nc1ncc(NC(=O)c2ccncc2)cc1)C1CCCCC1

InChI:

InChI=1/C18H20N4O2/c23-17(14-8-10-19-11-9-14)21-15-6-7-16(20-12-15)22-18(24)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2498 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.20646	SlogP: 3.2477	Reactive groups: 0

Topological Properties
Globularity: 0.0196137	Sterimol/B1: 2.78485	Sterimol/B2: 2.88877	Sterimol/B3: 3.41148
Sterimol/B4: 4.89336	Sterimol/L: 19.9942

Surface and Volume Properties
Accessible surface: 590.353	Positive charged surface: 434.481	Negative charged surface: 155.872	Volume: 312.875
Hydrophobic surface: 486.326	Hydrophilic surface: 104.027

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.