MMsINC Database Search


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MMsINC code: MMs03349587

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)NCCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4606 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.07344	SlogP: 3.89947	Reactive groups: 0

Topological Properties
Globularity: 0.0257381	Sterimol/B1: 3.25382	Sterimol/B2: 3.5075	Sterimol/B3: 3.53819
Sterimol/B4: 5.21103	Sterimol/L: 22.5789

Surface and Volume Properties
Accessible surface: 649.173	Positive charged surface: 392.54	Negative charged surface: 256.633	Volume: 335.125
Hydrophobic surface: 589.528	Hydrophilic surface: 59.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.