MMsINC Database Search


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MMsINC code: MMs00897799

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C1CCCCCCC1

InChI:

InChI=1/C21H28N2O4/c24-20-11-16(13-23(20)17-6-4-2-1-3-5-7-17)21(25)22-12-15-8-9-18-19(10-15)27-14-26-18/h8-10,16-17H,1-7,11-14H2,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.641 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -3.84151	SlogP: 3.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0519929	Sterimol/B1: 2.43128	Sterimol/B2: 3.26506	Sterimol/B3: 4.75281
Sterimol/B4: 5.69383	Sterimol/L: 19.8222

Surface and Volume Properties
Accessible surface: 644.201	Positive charged surface: 459.846	Negative charged surface: 184.356	Volume: 360
Hydrophobic surface: 514.927	Hydrophilic surface: 129.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.