MMsINC Database Search


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MMsINC code: MMs01264496

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H20N4O2/c25-19-17-9-5-4-8-16(17)18(21-22-19)20(26)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.141 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.07266	SlogP: 1.7449	Reactive groups: 0

Topological Properties
Globularity: 0.108562	Sterimol/B1: 2.93104	Sterimol/B2: 3.65683	Sterimol/B3: 4.10462
Sterimol/B4: 7.01612	Sterimol/L: 16.3763

Surface and Volume Properties
Accessible surface: 595.497	Positive charged surface: 382.479	Negative charged surface: 213.018	Volume: 334.375
Hydrophobic surface: 465.416	Hydrophilic surface: 130.081

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

MMs01264497
ENAMINE-ZINC02634340