MMsINC Database Search


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MMsINC code: MMs02592257

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(NCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C21H20N2O2/c24-21(23-19-9-5-2-6-10-19)15-22-18-11-13-20(14-12-18)25-16-17-7-3-1-4-8-17/h1-14,22H,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.939 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.99605	SlogP: 4.5826	Reactive groups: 0

Topological Properties
Globularity: 0.0203133	Sterimol/B1: 3.51412	Sterimol/B2: 3.62015	Sterimol/B3: 3.80057
Sterimol/B4: 4.63106	Sterimol/L: 22.694

Surface and Volume Properties
Accessible surface: 641.174	Positive charged surface: 375.086	Negative charged surface: 266.088	Volume: 334.625
Hydrophobic surface: 569.082	Hydrophilic surface: 72.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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.