MMsINC Database Search


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MMsINC code: MMs02892621

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC)c1ccc(NCCC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C21H21NO2/c1-2-24-20-11-9-19(10-12-20)22-14-13-21(23)18-8-7-16-5-3-4-6-17(16)15-18/h3-12,15,22H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1638 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.41798	SlogP: 4.9234	Reactive groups: 0

Topological Properties
Globularity: 0.00447517	Sterimol/B1: 2.37443	Sterimol/B2: 2.37751	Sterimol/B3: 3.25597
Sterimol/B4: 5.7908	Sterimol/L: 21.6741

Surface and Volume Properties
Accessible surface: 624.688	Positive charged surface: 377.533	Negative charged surface: 235.762	Volume: 327
Hydrophobic surface: 542.828	Hydrophilic surface: 81.86

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.