MMsINC Database Search


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MMsINC code: MMs02345230

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC(C(N(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-17(2)15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-16,18H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.571 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -2.82169	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.163716	Sterimol/B1: 2.3754	Sterimol/B2: 2.49186	Sterimol/B3: 5.22333
Sterimol/B4: 5.60388	Sterimol/L: 14.2433

Surface and Volume Properties
Accessible surface: 462.165	Positive charged surface: 304.471	Negative charged surface: 157.695	Volume: 256.625
Hydrophobic surface: 435.586	Hydrophilic surface: 26.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02345231
NCID-ZINC01720240