MMsINC Database Search


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MMsINC code: MMs01686075

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NCCCc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2585 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.49041	SlogP: 4.21097	Reactive groups: 0

Topological Properties
Globularity: 0.0310718	Sterimol/B1: 2.56689	Sterimol/B2: 3.61709	Sterimol/B3: 3.61795
Sterimol/B4: 9.42599	Sterimol/L: 17.8478

Surface and Volume Properties
Accessible surface: 620.22	Positive charged surface: 394.982	Negative charged surface: 213.023	Volume: 330.25
Hydrophobic surface: 578.775	Hydrophilic surface: 41.445

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.