MMsINC Database Search


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MMsINC code: MMs02716711

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)-c1ccc(NC(=O)CCC)cc1C)CCC

InChI:

InChI=1/C22H28N2O2/c1-5-7-21(25)23-17-9-11-19(15(3)13-17)20-12-10-18(14-16(20)4)24-22(26)8-6-2/h9-14H,5-8H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.339 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -6.61198	SlogP: 5.44764	Reactive groups: 0

Topological Properties
Globularity: 0.0372234	Sterimol/B1: 2.8667	Sterimol/B2: 3.8477	Sterimol/B3: 4.66728
Sterimol/B4: 4.88532	Sterimol/L: 22.7122

Surface and Volume Properties
Accessible surface: 684.264	Positive charged surface: 479.292	Negative charged surface: 204.129	Volume: 368.125
Hydrophobic surface: 551.795	Hydrophilic surface: 132.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.