MMsINC Database Search


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MMsINC code: MMs01195415

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NCCOC)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O3/c1-24-15-20(18-6-4-5-7-21(18)24)19(14-22(25)23-12-13-26-2)16-8-10-17(27-3)11-9-16/h4-11,15,19H,12-14H2,1-3H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2992 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.49379	SlogP: 3.8307	Reactive groups: 0

Topological Properties
Globularity: 0.207461	Sterimol/B1: 2.09595	Sterimol/B2: 5.05454	Sterimol/B3: 7.55957
Sterimol/B4: 8.00518	Sterimol/L: 17.2735

Surface and Volume Properties
Accessible surface: 680.74	Positive charged surface: 520.156	Negative charged surface: 157.788	Volume: 372.25
Hydrophobic surface: 628.281	Hydrophilic surface: 52.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.