MMsINC Database Search


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MMsINC code: MMs01417235

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NCCOC

InChI:

InChI=1/C16H24N2O4/c1-4-18(5-2)14-8-6-13(7-9-14)16(20)22-12-15(19)17-10-11-21-3/h6-9H,4-5,10-12H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6457 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.66365	SlogP: 1.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0213578	Sterimol/B1: 2.33511	Sterimol/B2: 2.48959	Sterimol/B3: 4.0345
Sterimol/B4: 6.72892	Sterimol/L: 19.85

Surface and Volume Properties
Accessible surface: 612.525	Positive charged surface: 457.816	Negative charged surface: 154.709	Volume: 311.25
Hydrophobic surface: 459.446	Hydrophilic surface: 153.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.