MMsINC Database Search


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MMsINC code: MMs03515355

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)/C(=N\NC(=O)CCCCC)/C

InChI:

InChI=1/C15H22N2O2/c1-4-5-6-10-15(18)17-16-12(2)13-8-7-9-14(11-13)19-3/h7-9,11H,4-6,10H2,1-3H3,(H,17,18)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2958 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.88158	SlogP: 3.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0304799	Sterimol/B1: 2.50213	Sterimol/B2: 3.21548	Sterimol/B3: 3.48397
Sterimol/B4: 7.15331	Sterimol/L: 18.0022

Surface and Volume Properties
Accessible surface: 557.235	Positive charged surface: 399.371	Negative charged surface: 157.865	Volume: 277.5
Hydrophobic surface: 464.364	Hydrophilic surface: 92.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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.