MMsINC Database Search


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MMsINC code: MMs01467437

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C22H28N2O3/c1-15-5-7-19(8-6-15)24-17(3)13-20(18(24)4)22(26)27-14-21(25)23-11-9-16(2)10-12-23/h5-8,13,16H,9-12,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.29 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.36435	SlogP: 3.81786	Reactive groups: 0

Topological Properties
Globularity: 0.0285859	Sterimol/B1: 3.1438	Sterimol/B2: 3.34151	Sterimol/B3: 3.73957
Sterimol/B4: 6.05252	Sterimol/L: 21.7571

Surface and Volume Properties
Accessible surface: 689.266	Positive charged surface: 463.965	Negative charged surface: 225.301	Volume: 376.75
Hydrophobic surface: 592.857	Hydrophilic surface: 96.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.