MMsINC Database Search


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MMsINC code: MMs03220538

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)C(N(Cc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C17H19NO2/c1-18(13-15-10-6-3-7-11-15)16(17(19)20)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7954 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.08154	SlogP: 3.08067	Reactive groups: 0

Topological Properties
Globularity: 0.156108	Sterimol/B1: 2.17126	Sterimol/B2: 4.80834	Sterimol/B3: 4.92165
Sterimol/B4: 6.69093	Sterimol/L: 12.7915

Surface and Volume Properties
Accessible surface: 497.551	Positive charged surface: 308.988	Negative charged surface: 188.563	Volume: 277.75
Hydrophobic surface: 417.346	Hydrophilic surface: 80.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.