MMsINC Database Search


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MMsINC code: MMs02326593

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(=O)Cc1c2cc(N(CCO)CCO)ccc2[nH]c1)CC

InChI:

InChI=1/C16H22N2O4/c1-2-22-16(21)9-12-11-17-15-4-3-13(10-14(12)15)18(5-7-19)6-8-20/h3-4,10-11,17,19-20H,2,5-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4792 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -1.96752	SlogP: 1.06447	Reactive groups: 1

Topological Properties
Globularity: 0.154506	Sterimol/B1: 2.23492	Sterimol/B2: 3.7835	Sterimol/B3: 5.1491
Sterimol/B4: 8.45144	Sterimol/L: 14.832

Surface and Volume Properties
Accessible surface: 573.756	Positive charged surface: 436.181	Negative charged surface: 134.204	Volume: 300.125
Hydrophobic surface: 370.763	Hydrophilic surface: 202.993

Pharmacophoric Properties
Hydrogen bond donors: 3	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.