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MMsINC code: MMs01701365

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCN2C(=O)C3C(CCCC3)C2=O)cc1

InChI:

InChI=1/C21H27N3O4/c25-19(9-10-24-20(26)17-3-1-2-4-18(17)21(24)27)22-15-5-7-16(8-6-15)23-11-13-28-14-12-23/h5-8,17-18H,1-4,9-14H2,(H,22,25)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.092 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -3.38629	SlogP: 2.027	Reactive groups: 0

Topological Properties
Globularity: 0.0329709	Sterimol/B1: 3.54652	Sterimol/B2: 3.91439	Sterimol/B3: 3.95572
Sterimol/B4: 4.83654	Sterimol/L: 20.1704

Surface and Volume Properties
Accessible surface: 659.626	Positive charged surface: 484.172	Negative charged surface: 175.454	Volume: 367.875
Hydrophobic surface: 525.185	Hydrophilic surface: 134.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.