MMsINC Database Search


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MMsINC code: MMs00623449

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

OC(CCC(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-15-9-11-17(12-10-15)20(23)13-14-21(24)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-12,20,23H,13-14H2,1H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8283 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.58782	SlogP: 4.69602	Reactive groups: 0

Topological Properties
Globularity: 0.048462	Sterimol/B1: 2.74145	Sterimol/B2: 4.2538	Sterimol/B3: 5.05624
Sterimol/B4: 5.46183	Sterimol/L: 19.3263

Surface and Volume Properties
Accessible surface: 610.006	Positive charged surface: 345.918	Negative charged surface: 252.949	Volume: 326.25
Hydrophobic surface: 538.951	Hydrophilic surface: 71.055

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.