MMsINC Database Search


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MMsINC code: MMs03002797

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NCCCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O2/c1-3-4-5-6-11-16-15(19)13-7-9-14(10-8-13)17-12(2)18/h7-10H,3-6,11H2,1-2H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.034 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.8151	SlogP: 2.9551	Reactive groups: 0

Topological Properties
Globularity: 0.0119583	Sterimol/B1: 2.50729	Sterimol/B2: 2.63957	Sterimol/B3: 2.69514
Sterimol/B4: 5.3721	Sterimol/L: 20.491

Surface and Volume Properties
Accessible surface: 561.157	Positive charged surface: 385.771	Negative charged surface: 175.385	Volume: 277.25
Hydrophobic surface: 442.248	Hydrophilic surface: 118.909

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.