MMsINC Database Search


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MMsINC code: MMs01789357

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C(=O)N1CCCCC1c1cccnc1)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c20-17(21-15-8-2-1-3-9-15)19-12-5-4-10-16(19)14-7-6-11-18-13-14/h1-3,6-9,11,13,16H,4-5,10,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.469 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.73018	SlogP: 3.9031	Reactive groups: 0

Topological Properties
Globularity: 0.162505	Sterimol/B1: 3.52992	Sterimol/B2: 4.07988	Sterimol/B3: 4.586
Sterimol/B4: 6.74758	Sterimol/L: 13.5217

Surface and Volume Properties
Accessible surface: 514.685	Positive charged surface: 357.306	Negative charged surface: 157.378	Volume: 279.5
Hydrophobic surface: 491.308	Hydrophilic surface: 23.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.