MMsINC Database Search


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MMsINC code: MMs00268217

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NC(Cc1ccccc1)C)CCC(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-17(15-19-9-5-3-6-10-19)23-21(25)13-14-22(26)24-18(2)16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2898 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.01268	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.0509352	Sterimol/B1: 2.03332	Sterimol/B2: 3.49219	Sterimol/B3: 3.52238
Sterimol/B4: 8.65587	Sterimol/L: 17.2931

Surface and Volume Properties
Accessible surface: 681.612	Positive charged surface: 432.972	Negative charged surface: 248.64	Volume: 375.125
Hydrophobic surface: 575.944	Hydrophilic surface: 105.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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.