MMsINC Database Search


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MMsINC code: MMs00737477

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(Nc1ccccc1)CCC(=O)NNC(CC)=C

InChI:

InChI=1/C14H19N3O2/c1-3-11(2)16-17-14(19)10-9-13(18)15-12-7-5-4-6-8-12/h4-8,16H,2-3,9-10H2,1H3,(H,15,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7932 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.99158	SlogP: 1.9498	Reactive groups: 1

Topological Properties
Globularity: 0.0184433	Sterimol/B1: 2.31585	Sterimol/B2: 2.93366	Sterimol/B3: 3.84714
Sterimol/B4: 4.83538	Sterimol/L: 18.8956

Surface and Volume Properties
Accessible surface: 542.241	Positive charged surface: 337.964	Negative charged surface: 204.277	Volume: 265.375
Hydrophobic surface: 381.246	Hydrophilic surface: 160.995

Pharmacophoric Properties
Hydrogen bond donors: 3	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.