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MMsINC code: MMs01813543

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C(=O)c1n(c2c(cc(cc2)C)c1NC(=O)CN1CCc2c(C1)cccc2)C)C

InChI:

InChI=1/C23H25N3O3/c1-15-8-9-19-18(12-15)21(22(25(19)2)23(28)29-3)24-20(27)14-26-11-10-16-6-4-5-7-17(16)13-26/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.422 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.62911	SlogP: 3.89569	Reactive groups: 0

Topological Properties
Globularity: 0.0890647	Sterimol/B1: 2.40493	Sterimol/B2: 3.01139	Sterimol/B3: 5.79932
Sterimol/B4: 9.89821	Sterimol/L: 17.4002

Surface and Volume Properties
Accessible surface: 680.457	Positive charged surface: 483.87	Negative charged surface: 190.809	Volume: 382.375
Hydrophobic surface: 618.801	Hydrophilic surface: 61.656

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

MMs01813544
IBS-ZINC02241708