MMsINC Database Search


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MMsINC code: MMs01580253

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C21H20N2O3/c1-15-12-18(16(2)23(15)13-17-8-4-3-5-9-17)20(24)14-26-21(25)19-10-6-7-11-22-19/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.104 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.49255	SlogP: 3.85434	Reactive groups: 0

Topological Properties
Globularity: 0.05587	Sterimol/B1: 2.41425	Sterimol/B2: 3.76998	Sterimol/B3: 4.73628
Sterimol/B4: 7.7472	Sterimol/L: 18.6986

Surface and Volume Properties
Accessible surface: 630.517	Positive charged surface: 372.104	Negative charged surface: 258.413	Volume: 343.875
Hydrophobic surface: 524.185	Hydrophilic surface: 106.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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.