MMsINC Database Search


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MMsINC code: MMs03835563

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

ON\C(=C(/N=O)\c1ccc(cc1)CCCCCC)\C

InChI:

InChI=1/C15H22N2O2/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17-19)12(2)16-18/h8-11,16,18H,3-7H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -4.97491	SlogP: 4.24307	Reactive groups: 0

Topological Properties
Globularity: 0.0464304	Sterimol/B1: 2.55602	Sterimol/B2: 4.0667	Sterimol/B3: 4.60058
Sterimol/B4: 4.71345	Sterimol/L: 18.3485

Surface and Volume Properties
Accessible surface: 542.414	Positive charged surface: 362.005	Negative charged surface: 180.409	Volume: 275.25
Hydrophobic surface: 454.431	Hydrophilic surface: 87.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.