MMsINC Database Search


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MMsINC code: MMs01506487

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1cc2CCCc2cc1

InChI:

InChI=1/C19H21NO2/c1-13(2)22-18-10-7-15(8-11-18)19(21)20-17-9-6-14-4-3-5-16(14)12-17/h6-13H,3-5H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4156 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.42069	SlogP: 4.21474	Reactive groups: 0

Topological Properties
Globularity: 0.0242846	Sterimol/B1: 1.99802	Sterimol/B2: 3.80473	Sterimol/B3: 4.30532
Sterimol/B4: 4.75887	Sterimol/L: 19.273

Surface and Volume Properties
Accessible surface: 576.094	Positive charged surface: 370.399	Negative charged surface: 205.695	Volume: 303
Hydrophobic surface: 493.436	Hydrophilic surface: 82.658

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.