MMsINC Database Search


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MMsINC code: MMs00262715

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O3/c1-2-3-9-14-23-17-13-8-7-12-16(17)19(24)18(21(23)26)20(25)22-15-10-5-4-6-11-15/h4-8,10-13,24H,2-3,9,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9873 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.34872	SlogP: 4.1312	Reactive groups: 0

Topological Properties
Globularity: 0.0258741	Sterimol/B1: 2.54604	Sterimol/B2: 2.63455	Sterimol/B3: 3.61174
Sterimol/B4: 9.76181	Sterimol/L: 18.1444

Surface and Volume Properties
Accessible surface: 622.089	Positive charged surface: 384.587	Negative charged surface: 237.502	Volume: 345.25
Hydrophobic surface: 510.879	Hydrophilic surface: 111.21

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: no related molecules available.