MMsINC Database Search


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MMsINC code: MMs00608091

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H23NO2/c1-3-22-18-12-8-7-11-17(18)19(21)20-15(2)13-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0432 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.26695	SlogP: 3.83637	Reactive groups: 0

Topological Properties
Globularity: 0.080993	Sterimol/B1: 2.27943	Sterimol/B2: 2.47615	Sterimol/B3: 5.81067
Sterimol/B4: 7.65195	Sterimol/L: 17.3822

Surface and Volume Properties
Accessible surface: 598.146	Positive charged surface: 382.299	Negative charged surface: 215.847	Volume: 314.375
Hydrophobic surface: 529.713	Hydrophilic surface: 68.433

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: no related molecules available.