MMsINC Database Search


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MMsINC code: MMs00803999

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(N(CCCC)c1ccccc1)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C21H26N2O2/c1-4-5-14-23(19-12-7-6-8-13-19)21(25)17-10-9-11-18(15-17)22-20(24)16(2)3/h6-13,15-16H,4-5,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.192 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.90607	SlogP: 4.728	Reactive groups: 0

Topological Properties
Globularity: 0.0407761	Sterimol/B1: 2.41892	Sterimol/B2: 2.83008	Sterimol/B3: 3.38889
Sterimol/B4: 9.59025	Sterimol/L: 16.6065

Surface and Volume Properties
Accessible surface: 631.617	Positive charged surface: 398.755	Negative charged surface: 232.862	Volume: 348.875
Hydrophobic surface: 510.299	Hydrophilic surface: 121.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.