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MMsINC code: MMs00753056

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(O)CN1CCC(CC1)C(=O)N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H26N2O3/c22-21(25)18-10-12-23(13-11-18)14-19(24)15-26-20-8-6-17(7-9-20)16-4-2-1-3-5-16/h1-9,18-19,24H,10-15H2,(H2,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6668 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.14441	SlogP: 2.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0195781	Sterimol/B1: 2.76644	Sterimol/B2: 3.52434	Sterimol/B3: 4.14983
Sterimol/B4: 4.63648	Sterimol/L: 22.3608

Surface and Volume Properties
Accessible surface: 658.125	Positive charged surface: 420.731	Negative charged surface: 226.322	Volume: 355.625
Hydrophobic surface: 512.398	Hydrophilic surface: 145.727

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

MMs00753057
CHEMBRIDGE-ZINC03402039