MMsINC Database Search


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MMsINC code: MMs02946100

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

Oc1cc(O)ccc1C(NNC(=O)CCCCC)=C

InChI:

InChI=1/C14H20N2O3/c1-3-4-5-6-14(19)16-15-10(2)12-8-7-11(17)9-13(12)18/h7-9,15,17-18H,2-6H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0292 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.82097	SlogP: 2.2696	Reactive groups: 1

Topological Properties
Globularity: 0.0333659	Sterimol/B1: 2.9781	Sterimol/B2: 3.54989	Sterimol/B3: 3.88637
Sterimol/B4: 4.52681	Sterimol/L: 18.9143

Surface and Volume Properties
Accessible surface: 552.86	Positive charged surface: 372.654	Negative charged surface: 180.206	Volume: 269.5
Hydrophobic surface: 347.865	Hydrophilic surface: 204.995

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: no related molecules available.