MMsINC Database Search


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MMsINC code: MMs00983966

Type: Neutral
Formula: C₂₂H₃₀N₂O₃

SMILES:

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

InChI:

InChI=1/C22H30N2O3/c1-6-27-22(26)19-13-20(18-9-7-16(4)8-10-18)24(17(19)5)14-21(25)23-12-11-15(2)3/h7-10,13,15H,6,11-12,14H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9705 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -5.34553	SlogP: 4.37734	Reactive groups: 0

Topological Properties
Globularity: 0.0544828	Sterimol/B1: 2.45864	Sterimol/B2: 3.022	Sterimol/B3: 5.30354
Sterimol/B4: 10.3365	Sterimol/L: 19.4192

Surface and Volume Properties
Accessible surface: 717.62	Positive charged surface: 483.715	Negative charged surface: 233.905	Volume: 388.25
Hydrophobic surface: 579.272	Hydrophilic surface: 138.348

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.