MMsINC Database Search


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MMsINC code: MMs00624209

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C(C(=O)NCCc1ccccc1)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H23NO2/c1-14-11-15(2)13-18(12-14)22-16(3)19(21)20-10-9-17-7-5-4-6-8-17/h4-8,11-13,16H,9-10H2,1-3H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7933 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.71225	SlogP: 3.42961	Reactive groups: 0

Topological Properties
Globularity: 0.0498026	Sterimol/B1: 2.01302	Sterimol/B2: 3.25793	Sterimol/B3: 4.93978
Sterimol/B4: 7.04492	Sterimol/L: 19.1965

Surface and Volume Properties
Accessible surface: 605.61	Positive charged surface: 378.831	Negative charged surface: 226.779	Volume: 316.375
Hydrophobic surface: 538.287	Hydrophilic surface: 67.323

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.