MMsINC Database Search


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MMsINC code: MMs00073371

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(N)c1ccc(cc1)-c1ccc(cc1)CCC

InChI:

InChI=1/C16H17NO/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0324 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -5.56774	SlogP: 3.40497	Reactive groups: 0

Topological Properties
Globularity: 0.0194187	Sterimol/B1: 2.47512	Sterimol/B2: 3.30253	Sterimol/B3: 3.44355
Sterimol/B4: 4.04405	Sterimol/L: 17.077

Surface and Volume Properties
Accessible surface: 489.265	Positive charged surface: 278.369	Negative charged surface: 200.539	Volume: 252.5
Hydrophobic surface: 364.436	Hydrophilic surface: 124.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.