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MMsINC code: MMs01900414

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1c2c(cccc2NC(=O)CCN(CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-3-23(4-2)13-12-18(24)22-17-11-7-10-16-19(17)21(26)15-9-6-5-8-14(15)20(16)25/h5-11H,3-4,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6434 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.52132	SlogP: 3.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0234573	Sterimol/B1: 2.7927	Sterimol/B2: 2.90421	Sterimol/B3: 3.69635
Sterimol/B4: 8.8361	Sterimol/L: 17.9028

Surface and Volume Properties
Accessible surface: 621.952	Positive charged surface: 396.83	Negative charged surface: 225.123	Volume: 343.125
Hydrophobic surface: 478.884	Hydrophilic surface: 143.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01900415
IBS-ZINC04837372