MMsINC Database Search


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MMsINC code: MMs00297216

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H22N4O/c25-20-17-8-4-5-9-18(17)21-19(22-20)15-24-12-10-23(11-13-24)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.25 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.90397	SlogP: 2.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0763382	Sterimol/B1: 2.22387	Sterimol/B2: 2.96874	Sterimol/B3: 4.99364
Sterimol/B4: 7.50705	Sterimol/L: 16.2375

Surface and Volume Properties
Accessible surface: 595.784	Positive charged surface: 402.068	Negative charged surface: 193.716	Volume: 333.625
Hydrophobic surface: 509.075	Hydrophilic surface: 86.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00297217
ASINEX-ZINC04025620