MMsINC Database Search


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MMsINC code: MMs02754636

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NC(C)C)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H17NO/c1-12(2)17-16(18)11-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-12H,1-2H3,(H,17,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7119 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.56913	SlogP: 3.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0247812	Sterimol/B1: 2.47737	Sterimol/B2: 4.10188	Sterimol/B3: 4.59546
Sterimol/B4: 5.32641	Sterimol/L: 15.8181

Surface and Volume Properties
Accessible surface: 501.808	Positive charged surface: 282.406	Negative charged surface: 208.117	Volume: 253.5
Hydrophobic surface: 413.808	Hydrophilic surface: 88

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.