MMsINC Database Search


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MMsINC code: MMs02878823

Type: Neutral
Formula: C₁₅H₂₀N₄O₂

SMILES:

O=C(Nc1cc(NC(=O)NCC=C)ccc1C)NCC=C

InChI:

InChI=1/C15H20N4O2/c1-4-8-16-14(20)18-12-7-6-11(3)13(10-12)19-15(21)17-9-5-2/h4-7,10H,1-2,8-9H2,3H3,(H2,16,18,20)(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2092 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -2.62443	SlogP: 2.61002	Reactive groups: 0

Topological Properties
Globularity: 0.0177454	Sterimol/B1: 2.31701	Sterimol/B2: 2.66586	Sterimol/B3: 3.01644
Sterimol/B4: 9.05286	Sterimol/L: 18.7084

Surface and Volume Properties
Accessible surface: 586.601	Positive charged surface: 380.49	Negative charged surface: 206.111	Volume: 288.5
Hydrophobic surface: 341.63	Hydrophilic surface: 244.971

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.