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MMsINC code: MMs03029736

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(C(CN)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C16H19NO/c1-13(12-17)18-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10,13H,11-12,17H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0487 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.25676	SlogP: 3.00337	Reactive groups: 0

Topological Properties
Globularity: 0.230413	Sterimol/B1: 2.03544	Sterimol/B2: 4.02762	Sterimol/B3: 5.64092
Sterimol/B4: 6.88469	Sterimol/L: 12.3165

Surface and Volume Properties
Accessible surface: 468.725	Positive charged surface: 305.15	Negative charged surface: 163.575	Volume: 260
Hydrophobic surface: 394.807	Hydrophilic surface: 73.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03029737
PUBCHEM-ZINC03635842