MMsINC Database Search


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MMsINC code: MMs00283287

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

OCCCCC1c2c(-c3ncccc13)cccc2

InChI:

InChI=1/C16H17NO/c18-11-4-3-7-13-12-6-1-2-8-14(12)16-15(13)9-5-10-17-16/h1-2,5-6,8-10,13,18H,3-4,7,11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4644 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.27013	SlogP: 3.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0525687	Sterimol/B1: 2.6751	Sterimol/B2: 3.51631	Sterimol/B3: 3.67122
Sterimol/B4: 7.56602	Sterimol/L: 14.5925

Surface and Volume Properties
Accessible surface: 482.945	Positive charged surface: 326.527	Negative charged surface: 151.417	Volume: 249.375
Hydrophobic surface: 410.237	Hydrophilic surface: 72.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.