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MMsINC code: MMs01350161

Type: Tautomer
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CN2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C21H25N3O3/c22-21(26)17-10-12-24(13-11-17)14-20(25)23-18-6-8-19(9-7-18)27-15-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H2,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8352 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.89056	SlogP: 2.6678	Reactive groups: 0

Topological Properties
Globularity: 0.0272698	Sterimol/B1: 3.05406	Sterimol/B2: 3.43919	Sterimol/B3: 3.52455
Sterimol/B4: 5.90621	Sterimol/L: 21.2813

Surface and Volume Properties
Accessible surface: 674.113	Positive charged surface: 453.84	Negative charged surface: 220.273	Volume: 359.125
Hydrophobic surface: 528.946	Hydrophilic surface: 145.167

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01350160
ENAMINE-ZINC03285184