MMsINC Database Search


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MMsINC code: MMs02626915

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

OCC(n1cc(nc1)C(=O)N)CCc1ccccc1

InChI:

InChI=1/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4264 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.11675	SlogP: 1.24367	Reactive groups: 0

Topological Properties
Globularity: 0.0960978	Sterimol/B1: 2.71238	Sterimol/B2: 3.11249	Sterimol/B3: 3.92054
Sterimol/B4: 6.79535	Sterimol/L: 15.6551

Surface and Volume Properties
Accessible surface: 511.328	Positive charged surface: 331.308	Negative charged surface: 180.02	Volume: 254
Hydrophobic surface: 326.038	Hydrophilic surface: 185.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.