MMsINC Database Search


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MMsINC code: MMs00103267

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C21H20N2O2/c1-2-25-20-9-5-18(6-10-20)21(24)23-19-7-3-16(4-8-19)15-17-11-13-22-14-12-17/h3-14H,2,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6335 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.5907	SlogP: 4.32337	Reactive groups: 0

Topological Properties
Globularity: 0.0357287	Sterimol/B1: 3.52322	Sterimol/B2: 3.96558	Sterimol/B3: 4.09571
Sterimol/B4: 5.38811	Sterimol/L: 19.9265

Surface and Volume Properties
Accessible surface: 630.29	Positive charged surface: 414.47	Negative charged surface: 215.82	Volume: 334
Hydrophobic surface: 545.866	Hydrophilic surface: 84.424

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.