MMsINC Database Search


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MMsINC code: MMs02864752

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(C(C(C)C)c1ncccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-12(2)15(14-10-6-7-11-17-14)16(18)13-8-4-3-5-9-13/h3-12,15H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1699 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.64615	SlogP: 3.7041	Reactive groups: 0

Topological Properties
Globularity: 0.143829	Sterimol/B1: 2.4664	Sterimol/B2: 3.34706	Sterimol/B3: 3.71645
Sterimol/B4: 6.37552	Sterimol/L: 13.7759

Surface and Volume Properties
Accessible surface: 466.185	Positive charged surface: 282.586	Negative charged surface: 183.599	Volume: 250.625
Hydrophobic surface: 399.483	Hydrophilic surface: 66.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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.