MMsINC Database Search


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MMsINC code: MMs00405811

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)CN1CCCCC1)C1CCCCC1

InChI:

InChI=1/C20H28N4O/c25-20(15-7-3-1-4-8-15)21-16-9-10-17-18(13-16)23-19(22-17)14-24-11-5-2-6-12-24/h9-10,13,15H,1-8,11-12,14H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7277 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -4.31861	SlogP: 4.334	Reactive groups: 0

Topological Properties
Globularity: 0.0407474	Sterimol/B1: 2.6543	Sterimol/B2: 2.83349	Sterimol/B3: 4.62018
Sterimol/B4: 5.34495	Sterimol/L: 19.9952

Surface and Volume Properties
Accessible surface: 640.751	Positive charged surface: 490.598	Negative charged surface: 150.153	Volume: 347.25
Hydrophobic surface: 558.545	Hydrophilic surface: 82.206

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

MMs00405812
ASINEX-ZINC04937119