MMsINC Database Search


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MMsINC code: MMs00608180

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

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

InChI:

InChI=1/C19H23NO2/c1-15(13-14-17-9-5-3-6-10-17)20-19(21)16(2)22-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,20,21)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6727 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.29339	SlogP: 3.59137	Reactive groups: 0

Topological Properties
Globularity: 0.0756122	Sterimol/B1: 2.0459	Sterimol/B2: 3.47885	Sterimol/B3: 3.94089
Sterimol/B4: 7.89473	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 597.977	Positive charged surface: 355.279	Negative charged surface: 242.698	Volume: 313.75
Hydrophobic surface: 522.42	Hydrophilic surface: 75.557

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