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MMsINC code: MMs01882968

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O(C(=O)c1n(c2c(c1NC(=O)CN1CCC(CC1)C)c(ccc2)C)C)C

InChI:

InChI=1/C20H27N3O3/c1-13-8-10-23(11-9-13)12-16(24)21-18-17-14(2)6-5-7-15(17)22(3)19(18)20(25)26-4/h5-7,13H,8-12H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.405 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.94671	SlogP: 3.30292	Reactive groups: 0

Topological Properties
Globularity: 0.0901583	Sterimol/B1: 2.61781	Sterimol/B2: 3.74086	Sterimol/B3: 5.25765
Sterimol/B4: 8.64017	Sterimol/L: 16.4108

Surface and Volume Properties
Accessible surface: 630.773	Positive charged surface: 485.226	Negative charged surface: 140.701	Volume: 353.625
Hydrophobic surface: 555.949	Hydrophilic surface: 74.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01882969
IBS-ZINC04295184