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MMsINC code: MMs00776441

Type: Neutral
Formula: C₂₆H₃₀N₂O₃

SMILES:

O(c1cc(ccc1)CN1CCN(CC1)Cc1cccc(OC)c1OC)c1ccccc1

InChI:

InChI=1/C26H30N2O3/c1-29-25-13-7-9-22(26(25)30-2)20-28-16-14-27(15-17-28)19-21-8-6-12-24(18-21)31-23-10-4-3-5-11-23/h3-13,18H,14-17,19-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.836 kcal/mol

Physical Properties
Molecular Weight: 418.537 g/mol	logS: -4.95443	SlogP: 5.3467	Reactive groups: 0

Topological Properties
Globularity: 0.0818325	Sterimol/B1: 2.1025	Sterimol/B2: 2.45255	Sterimol/B3: 5.75062
Sterimol/B4: 9.10258	Sterimol/L: 18.9262

Surface and Volume Properties
Accessible surface: 732.273	Positive charged surface: 532.668	Negative charged surface: 199.605	Volume: 428.5
Hydrophobic surface: 704.872	Hydrophilic surface: 27.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00776442
CHEMBRIDGE-ZINC04681693