MMsINC Database Search


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MMsINC code: MMs03231485

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NCCC=C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H17NO/c1-2-3-11-17-16(18)12-14-9-6-8-13-7-4-5-10-15(13)14/h2,4-10H,1,3,11-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.825 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.16196	SlogP: 3.07457	Reactive groups: 0

Topological Properties
Globularity: 0.0587404	Sterimol/B1: 2.2122	Sterimol/B2: 4.20227	Sterimol/B3: 4.87857
Sterimol/B4: 4.99283	Sterimol/L: 15.7312

Surface and Volume Properties
Accessible surface: 501.489	Positive charged surface: 303.222	Negative charged surface: 189.906	Volume: 255.375
Hydrophobic surface: 410.704	Hydrophilic surface: 90.785

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.