MMsINC Database Search


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MMsINC code: MMs03025796

Type: Neutral
Formula: C₁₉H₃₀N₂O₃

SMILES:

O(C(OC)CN(C(C(=O)NC1CCCCC1)c1ccccc1)C)C

InChI:

InChI=1/C19H30N2O3/c1-21(14-17(23-2)24-3)18(15-10-6-4-7-11-15)19(22)20-16-12-8-5-9-13-16/h4,6-7,10-11,16-18H,5,8-9,12-14H2,1-3H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.777 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -3.06605	SlogP: 2.8228	Reactive groups: 0

Topological Properties
Globularity: 0.14156	Sterimol/B1: 2.79706	Sterimol/B2: 5.16931	Sterimol/B3: 5.94228
Sterimol/B4: 6.63143	Sterimol/L: 15.7654

Surface and Volume Properties
Accessible surface: 623.969	Positive charged surface: 507.391	Negative charged surface: 116.578	Volume: 348.75
Hydrophobic surface: 603.6	Hydrophilic surface: 20.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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.