MMsINC Database Search


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MMsINC code: MMs02163715

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C(N1CCCCC1)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C16H19NO/c18-16(17-13-7-2-8-14-17)12-6-5-11-15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2/b11-5+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0944 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.81771	SlogP: 3.2685	Reactive groups: 0

Topological Properties
Globularity: 0.0211914	Sterimol/B1: 3.02868	Sterimol/B2: 3.24052	Sterimol/B3: 3.24871
Sterimol/B4: 5.11152	Sterimol/L: 16.6585

Surface and Volume Properties
Accessible surface: 522.422	Positive charged surface: 323.262	Negative charged surface: 199.16	Volume: 259.25
Hydrophobic surface: 487.491	Hydrophilic surface: 34.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.