MMsINC Database Search


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MMsINC code: MMs02294889

Type: Neutral
Formula: C₁₉H₃₀N₂O₃

SMILES:

O(CCCC)c1ccc(cc1N)C(OCCNC1CCCCC1)=O

InChI:

InChI=1/C19H30N2O3/c1-2-3-12-23-18-10-9-15(14-17(18)20)19(22)24-13-11-21-16-7-5-4-6-8-16/h9-10,14,16,21H,2-8,11-13,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8902 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -3.82015	SlogP: 3.5268	Reactive groups: 0

Topological Properties
Globularity: 0.0311624	Sterimol/B1: 2.56017	Sterimol/B2: 3.18179	Sterimol/B3: 3.55151
Sterimol/B4: 8.97502	Sterimol/L: 18.8015

Surface and Volume Properties
Accessible surface: 666.742	Positive charged surface: 516.24	Negative charged surface: 150.501	Volume: 344.25
Hydrophobic surface: 539.2	Hydrophilic surface: 127.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02294890
NCID-ZINC01656374