MMsINC Database Search


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MMsINC code: MMs02010659

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C22H26N2O3/c1-5-26-20-10-8-17(13-21(20)27-6-2)22(25)23-14-16-7-9-19-18(12-16)11-15(3)24(19)4/h7-13H,5-6,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.279 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.55139	SlogP: 4.83972	Reactive groups: 0

Topological Properties
Globularity: 0.0466201	Sterimol/B1: 2.5376	Sterimol/B2: 4.04121	Sterimol/B3: 4.35965
Sterimol/B4: 9.18364	Sterimol/L: 19.5091

Surface and Volume Properties
Accessible surface: 709.077	Positive charged surface: 483.957	Negative charged surface: 219.476	Volume: 373.5
Hydrophobic surface: 597.464	Hydrophilic surface: 111.613

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