MMsINC Database Search


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MMsINC code: MMs01989970

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(C)c1ccc(cc1C)C

InChI:

InChI=1/C22H26N2O3/c1-15-8-9-18(16(2)14-15)17(3)23-10-12-24(13-11-23)21(25)19-6-4-5-7-20(19)22(26)27/h4-9,14,17H,10-13H2,1-3H3,(H,26,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.033 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.4841	SlogP: 3.61614	Reactive groups: 0

Topological Properties
Globularity: 0.147416	Sterimol/B1: 2.3203	Sterimol/B2: 4.2281	Sterimol/B3: 4.73893
Sterimol/B4: 8.27772	Sterimol/L: 14.9779

Surface and Volume Properties
Accessible surface: 627.039	Positive charged surface: 411.067	Negative charged surface: 215.971	Volume: 363.5
Hydrophobic surface: 506.641	Hydrophilic surface: 120.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.