MMsINC Database Search


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MMsINC code: MMs02814677

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C)c1ccccc1\C=C(/CC)\c1ccncc1

InChI:

InChI=1/C16H17NO/c1-3-13(14-8-10-17-11-9-14)12-15-6-4-5-7-16(15)18-2/h4-12H,3H2,1-2H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8697 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.58347	SlogP: 4.0408	Reactive groups: 0

Topological Properties
Globularity: 0.181732	Sterimol/B1: 2.36025	Sterimol/B2: 2.75011	Sterimol/B3: 5.00052
Sterimol/B4: 7.02602	Sterimol/L: 11.5747

Surface and Volume Properties
Accessible surface: 471.036	Positive charged surface: 349.92	Negative charged surface: 121.115	Volume: 252.75
Hydrophobic surface: 430.077	Hydrophilic surface: 40.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.