MMsINC Database Search


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MMsINC code: MMs03151632

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CCC)ccc1)CCCC

InChI:

InChI=1/C15H22N2O2/c1-3-5-10-15(19)17-13-9-6-8-12(11-13)16-14(18)7-4-2/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9911 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.75298	SlogP: 3.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0158666	Sterimol/B1: 2.54996	Sterimol/B2: 3.21022	Sterimol/B3: 3.42705
Sterimol/B4: 4.94913	Sterimol/L: 20.4691

Surface and Volume Properties
Accessible surface: 562.113	Positive charged surface: 402.306	Negative charged surface: 159.807	Volume: 276.375
Hydrophobic surface: 431.041	Hydrophilic surface: 131.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.