MMsINC Database Search


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MMsINC code: MMs01162147

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NCCCC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1717 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.93524	SlogP: 2.91742	Reactive groups: 0

Topological Properties
Globularity: 0.105864	Sterimol/B1: 2.01918	Sterimol/B2: 3.47873	Sterimol/B3: 4.42956
Sterimol/B4: 10.0116	Sterimol/L: 14.9455

Surface and Volume Properties
Accessible surface: 562.851	Positive charged surface: 396.765	Negative charged surface: 166.087	Volume: 279.875
Hydrophobic surface: 473.005	Hydrophilic surface: 89.846

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.