MMsINC Database Search


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MMsINC code: MMs03576824

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

Oc1ccc(cc1)\C=N/C(CC)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-2-16(14-6-4-3-5-7-14)17-12-13-8-10-15(18)11-9-13/h3-12,16,18H,2H2,1H3/b17-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.532 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.42069	SlogP: 4.0579	Reactive groups: 0

Topological Properties
Globularity: 0.186683	Sterimol/B1: 2.1679	Sterimol/B2: 2.3063	Sterimol/B3: 5.03141
Sterimol/B4: 7.74319	Sterimol/L: 12.5106

Surface and Volume Properties
Accessible surface: 478.477	Positive charged surface: 298.236	Negative charged surface: 180.241	Volume: 252.75
Hydrophobic surface: 386.599	Hydrophilic surface: 91.878

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.