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MMsINC code: MMs01178376

Type: Tautomer
Formula: C₂₃H₂₈N₂O₃

SMILES:

O1c2cc(ccc2OC1)CN(Cc1ccccc1)C(=O)CCN1CCCCC1

InChI:

InChI=1/C23H28N2O3/c26-23(11-14-24-12-5-2-6-13-24)25(16-19-7-3-1-4-8-19)17-20-9-10-21-22(15-20)28-18-27-21/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2666 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -3.68198	SlogP: 4.3529	Reactive groups: 0

Topological Properties
Globularity: 0.063522	Sterimol/B1: 2.4696	Sterimol/B2: 3.54111	Sterimol/B3: 3.98431
Sterimol/B4: 10.3232	Sterimol/L: 17.91

Surface and Volume Properties
Accessible surface: 656.258	Positive charged surface: 466.243	Negative charged surface: 190.015	Volume: 384.75
Hydrophobic surface: 565.848	Hydrophilic surface: 90.41

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01178375
COMGENEX-ZINC06676016