MMsINC Database Search


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MMsINC code: MMs00116727

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)C1CCCCCC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-10-8-16(9-11-18)19(22)21-14-12-20(13-15-21)17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.541 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.50849	SlogP: 3.1758	Reactive groups: 0

Topological Properties
Globularity: 0.102909	Sterimol/B1: 2.20184	Sterimol/B2: 3.49454	Sterimol/B3: 4.45486
Sterimol/B4: 7.14242	Sterimol/L: 16.7642

Surface and Volume Properties
Accessible surface: 576.43	Positive charged surface: 443.329	Negative charged surface: 133.101	Volume: 325.125
Hydrophobic surface: 531.758	Hydrophilic surface: 44.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00116728
ASINEX-ZINC00314158