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MMsINC code: MMs01183485

Type: Tautomer
Formula: C₂₅H₃₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)C(C)(C)c1ccccc1)CCN1CCCC1

InChI:

InChI=1/C25H32N2O3/c1-25(2,21-8-4-3-5-9-21)24(28)27(15-14-26-12-6-7-13-26)19-20-10-11-22-23(18-20)30-17-16-29-22/h3-5,8-11,18H,6-7,12-17,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.726 kcal/mol

Physical Properties
Molecular Weight: 408.542 g/mol	logS: -4.3578	SlogP: 4.1264	Reactive groups: 0

Topological Properties
Globularity: 0.197336	Sterimol/B1: 3.37987	Sterimol/B2: 3.82193	Sterimol/B3: 6.82875
Sterimol/B4: 7.3693	Sterimol/L: 16.66

Surface and Volume Properties
Accessible surface: 664.662	Positive charged surface: 482.43	Negative charged surface: 182.232	Volume: 412.125
Hydrophobic surface: 591.56	Hydrophilic surface: 73.102

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

search links for this molecule:

Parent related molecule:

MMs01183484
COMGENEX-ZINC06688516