MMsINC Database Search


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MMsINC code: MMs03140119

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(NC(=O)CC(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C19H23NO2/c1-15(14-22-2)20-19(21)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7008 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.58671	SlogP: 3.3597	Reactive groups: 0

Topological Properties
Globularity: 0.120372	Sterimol/B1: 3.9648	Sterimol/B2: 4.03374	Sterimol/B3: 4.70752
Sterimol/B4: 6.22514	Sterimol/L: 15.6218

Surface and Volume Properties
Accessible surface: 583.16	Positive charged surface: 405.041	Negative charged surface: 178.119	Volume: 314.5
Hydrophobic surface: 533.144	Hydrophilic surface: 50.016

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.