MMsINC Database Search


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MMsINC code: MMs01707472

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)C(NC(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C22H28N2O2/c1-16-14-24(15-17(2)26-16)22(25)18(3)23-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-18,21,23H,14-15H2,1-3H3/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.263 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.23297	SlogP: 3.4854	Reactive groups: 0

Topological Properties
Globularity: 0.161336	Sterimol/B1: 2.82145	Sterimol/B2: 4.33768	Sterimol/B3: 5.38662
Sterimol/B4: 6.79534	Sterimol/L: 16.3934

Surface and Volume Properties
Accessible surface: 610.612	Positive charged surface: 399.171	Negative charged surface: 211.441	Volume: 365.875
Hydrophobic surface: 516.077	Hydrophilic surface: 94.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.