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MMsINC code: MMs00681603

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1ccc(OC)cc1CN1CCC(CC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H27N3O3/c1-26-19-6-7-20(27-2)17(13-19)15-24-11-8-16(9-12-24)21(25)23-14-18-5-3-4-10-22-18/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6037 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -2.5012	SlogP: 3.16	Reactive groups: 0

Topological Properties
Globularity: 0.10551	Sterimol/B1: 2.27612	Sterimol/B2: 3.57371	Sterimol/B3: 6.9074
Sterimol/B4: 7.16826	Sterimol/L: 18.4804

Surface and Volume Properties
Accessible surface: 675.503	Positive charged surface: 521.25	Negative charged surface: 154.254	Volume: 366.75
Hydrophobic surface: 601.519	Hydrophilic surface: 73.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00681604
CHEMBRIDGE-ZINC01179410