MMsINC Database Search


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MMsINC code: MMs03786354

Type: Neutral
Formula: C₁₄H₂₀N₄O₂

SMILES:

Oc1ccc(cc1)\C=C\C(=O)NCCCCN=C(N)N

InChI:

InChI=1/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.09978 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -2.39896	SlogP: 0.5752	Reactive groups: 0

Topological Properties
Globularity: 0.0157565	Sterimol/B1: 2.72544	Sterimol/B2: 2.7521	Sterimol/B3: 3.54391
Sterimol/B4: 5.29998	Sterimol/L: 20.5483

Surface and Volume Properties
Accessible surface: 576.663	Positive charged surface: 395.573	Negative charged surface: 181.089	Volume: 275
Hydrophobic surface: 329.562	Hydrophilic surface: 247.101

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03786355
PUBCHEM-ZINC06535130