MMsINC Database Search


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MMsINC code: MMs00550183

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CCNC(=O)CCc1ccccc1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8046 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.26696	SlogP: 3.43121	Reactive groups: 0

Topological Properties
Globularity: 0.0452671	Sterimol/B1: 2.94553	Sterimol/B2: 3.90142	Sterimol/B3: 4.33691
Sterimol/B4: 5.8311	Sterimol/L: 18.6759

Surface and Volume Properties
Accessible surface: 613.932	Positive charged surface: 393.29	Negative charged surface: 220.643	Volume: 312.875
Hydrophobic surface: 563.429	Hydrophilic surface: 50.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.