MMsINC Database Search


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MMsINC code: MMs01314944

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CCN(C(=O)C)c2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O3/c1-13-8-9-18(14(2)12-13)21(15(3)23)10-11-22-19(24)16-6-4-5-7-17(16)20(22)25/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9711 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.46692	SlogP: 2.95254	Reactive groups: 0

Topological Properties
Globularity: 0.0807137	Sterimol/B1: 2.14541	Sterimol/B2: 3.90163	Sterimol/B3: 4.50794
Sterimol/B4: 7.79523	Sterimol/L: 17.0682

Surface and Volume Properties
Accessible surface: 584.849	Positive charged surface: 331.857	Negative charged surface: 252.993	Volume: 328.25
Hydrophobic surface: 479.286	Hydrophilic surface: 105.563

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.