MMsINC Database Search


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MMsINC code: MMs02688438

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)C(C)c1ccccc1

InChI:

InChI=1/C19H23NO/c1-15(13-14-17-9-5-3-6-10-17)20-19(21)16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,20,21)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8871 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.1526	SlogP: 3.92757	Reactive groups: 0

Topological Properties
Globularity: 0.0885401	Sterimol/B1: 2.18491	Sterimol/B2: 3.92112	Sterimol/B3: 4.0043
Sterimol/B4: 7.32065	Sterimol/L: 17.6466

Surface and Volume Properties
Accessible surface: 577.605	Positive charged surface: 350.152	Negative charged surface: 227.453	Volume: 307.25
Hydrophobic surface: 516.764	Hydrophilic surface: 60.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.