MMsINC Database Search


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MMsINC code: MMs00089050

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C1CCCNC1=O

InChI:

InChI=1/C16H22N2O4/c1-21-13-6-5-11(10-14(13)22-2)7-9-18-16(20)12-4-3-8-17-15(12)19/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,17,19)(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5863 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.17467	SlogP: 0.88867	Reactive groups: 0

Topological Properties
Globularity: 0.0436164	Sterimol/B1: 2.10144	Sterimol/B2: 2.53395	Sterimol/B3: 4.25776
Sterimol/B4: 7.40435	Sterimol/L: 18.0886

Surface and Volume Properties
Accessible surface: 581.198	Positive charged surface: 458.67	Negative charged surface: 122.528	Volume: 296.5
Hydrophobic surface: 463.732	Hydrophilic surface: 117.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.