MMsINC Database Search


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MMsINC code: MMs00876395

Type: Neutral
Formula: C₂₂H₃₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)N(C)C1(CCCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C22H30N2O4/c1-24(20(25)16-10-11-18-19(14-16)28-15-27-18)22(12-6-3-7-13-22)21(26)23-17-8-4-2-5-9-17/h10-11,14,17H,2-9,12-13,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=426.92 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -4.49497	SlogP: 3.6391	Reactive groups: 0

Topological Properties
Globularity: 0.18026	Sterimol/B1: 2.66977	Sterimol/B2: 3.37946	Sterimol/B3: 5.71072
Sterimol/B4: 9.56362	Sterimol/L: 14.5406

Surface and Volume Properties
Accessible surface: 597.576	Positive charged surface: 449.651	Negative charged surface: 147.925	Volume: 365.625
Hydrophobic surface: 503.029	Hydrophilic surface: 94.547

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: no related molecules available.