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MMsINC code: MMs01181194

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1c2OCOc2ccc1)CCN1CCCC1

InChI:

InChI=1/C23H26N2O4/c26-23(18-6-7-20-17(14-18)8-13-27-20)25(12-11-24-9-1-2-10-24)15-19-4-3-5-21-22(19)29-16-28-21/h3-7,14H,1-2,8-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.263 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -3.83254	SlogP: 3.35477	Reactive groups: 0

Topological Properties
Globularity: 0.0839424	Sterimol/B1: 2.24148	Sterimol/B2: 3.58115	Sterimol/B3: 5.10975
Sterimol/B4: 8.36042	Sterimol/L: 14.7246

Surface and Volume Properties
Accessible surface: 626.46	Positive charged surface: 454.994	Negative charged surface: 171.466	Volume: 381.625
Hydrophobic surface: 545.065	Hydrophilic surface: 81.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01181195
COMGENEX-ZINC06683035