MMsINC Database Search


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MMsINC code: MMs01145176

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NCCCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5482 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -4.12325	SlogP: 2.91742	Reactive groups: 0

Topological Properties
Globularity: 0.0833121	Sterimol/B1: 3.24631	Sterimol/B2: 3.57402	Sterimol/B3: 4.42024
Sterimol/B4: 7.74692	Sterimol/L: 15.9423

Surface and Volume Properties
Accessible surface: 557.666	Positive charged surface: 408.135	Negative charged surface: 149.531	Volume: 281.125
Hydrophobic surface: 491.656	Hydrophilic surface: 66.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.