MMsINC Database Search


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MMsINC code: MMs01754435

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Cc1ccccc1

InChI:

InChI=1/C19H19NO2/c21-18-14-17(13-16-9-5-2-6-10-16)19(22)20(18)12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2643 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.49041	SlogP: 2.84684	Reactive groups: 0

Topological Properties
Globularity: 0.0363282	Sterimol/B1: 2.8967	Sterimol/B2: 3.23467	Sterimol/B3: 3.66486
Sterimol/B4: 6.6322	Sterimol/L: 16.4536

Surface and Volume Properties
Accessible surface: 547.542	Positive charged surface: 317.925	Negative charged surface: 229.617	Volume: 296.875
Hydrophobic surface: 488.59	Hydrophilic surface: 58.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.