MMsINC Database Search


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MMsINC code: MMs00257000

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)c1cnc2c(cccc2)c1NCCO)CC

InChI:

InChI=1/C14H16N2O3/c1-2-19-14(18)11-9-16-12-6-4-3-5-10(12)13(11)15-7-8-17/h3-6,9,17H,2,7-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.931 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.27628	SlogP: 1.8157	Reactive groups: 0

Topological Properties
Globularity: 0.0370097	Sterimol/B1: 2.79006	Sterimol/B2: 2.80411	Sterimol/B3: 4.39269
Sterimol/B4: 7.24151	Sterimol/L: 14.5196

Surface and Volume Properties
Accessible surface: 497.982	Positive charged surface: 362.717	Negative charged surface: 130.803	Volume: 250.875
Hydrophobic surface: 365.599	Hydrophilic surface: 132.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.