MMsINC Database Search


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MMsINC code: MMs00624778

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2ccc(cc2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O3/c1-2-14-9-11-15(12-10-14)21-18(23)8-5-13-22-19(24)16-6-3-4-7-17(16)20(22)25/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9738 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.00399	SlogP: 3.26387	Reactive groups: 0

Topological Properties
Globularity: 0.0390755	Sterimol/B1: 2.7505	Sterimol/B2: 3.60948	Sterimol/B3: 4.54654
Sterimol/B4: 5.62102	Sterimol/L: 20.0947

Surface and Volume Properties
Accessible surface: 628.944	Positive charged surface: 385.221	Negative charged surface: 243.724	Volume: 328.625
Hydrophobic surface: 486.148	Hydrophilic surface: 142.796

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.