MMsINC Database Search


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MMsINC code: MMs03942819

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

OCC(NC(=O)CC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C19H23NO2/c1-2-17(14-21)20-19(22)13-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18,21H,2,13-14H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8461 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.4433	SlogP: 3.0957	Reactive groups: 0

Topological Properties
Globularity: 0.208425	Sterimol/B1: 2.31116	Sterimol/B2: 3.62974	Sterimol/B3: 6.02882
Sterimol/B4: 7.14678	Sterimol/L: 14.3296

Surface and Volume Properties
Accessible surface: 574.804	Positive charged surface: 384.841	Negative charged surface: 189.963	Volume: 310.875
Hydrophobic surface: 493.636	Hydrophilic surface: 81.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.