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MMsINC code: MMs00991655

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O1CCN(CC1)CCCNC(=O)Cn1cccc1C(=O)c1ccccc1C

InChI:

InChI=1/C21H27N3O3/c1-17-6-2-3-7-18(17)21(26)19-8-4-11-24(19)16-20(25)22-9-5-10-23-12-14-27-15-13-23/h2-4,6-8,11H,5,9-10,12-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7614 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -2.98547	SlogP: 2.13242	Reactive groups: 0

Topological Properties
Globularity: 0.0662494	Sterimol/B1: 2.12121	Sterimol/B2: 3.86096	Sterimol/B3: 5.82157
Sterimol/B4: 7.0651	Sterimol/L: 19.01

Surface and Volume Properties
Accessible surface: 674.194	Positive charged surface: 486.916	Negative charged surface: 187.278	Volume: 371.375
Hydrophobic surface: 585.48	Hydrophilic surface: 88.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs00991656
CHEMDIV-ZINC05142890