MMsINC Database Search


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MMsINC code: MMs00113488

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

o1cccc1CNC(CC=C)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8106 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.81037	SlogP: 4.35692	Reactive groups: 0

Topological Properties
Globularity: 0.106143	Sterimol/B1: 2.44617	Sterimol/B2: 3.1181	Sterimol/B3: 3.74825
Sterimol/B4: 7.79289	Sterimol/L: 14.6838

Surface and Volume Properties
Accessible surface: 521.051	Positive charged surface: 302.194	Negative charged surface: 218.857	Volume: 264
Hydrophobic surface: 454.859	Hydrophilic surface: 66.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00113489
ASINEX-ZINC00300119