MMsINC Database Search


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MMsINC code: MMs01366752

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H26N2O3/c1-13-6-4-5-7-16(13)19-17(21)12-23-18(22)14-8-10-15(11-9-14)20(2)3/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,21)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3567 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.5395	SlogP: 2.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0333528	Sterimol/B1: 2.30419	Sterimol/B2: 2.96166	Sterimol/B3: 5.1896
Sterimol/B4: 5.61572	Sterimol/L: 19.3893

Surface and Volume Properties
Accessible surface: 614.337	Positive charged surface: 461.856	Negative charged surface: 152.481	Volume: 326.625
Hydrophobic surface: 514.801	Hydrophilic surface: 99.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.