MMsINC Database Search


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MMsINC code: MMs01701958

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

o1c2c(nc1N1CCC(CC1)C(OCC(=O)Nc1ccc(cc1)CC)=O)cccc2

InChI:

InChI=1/C23H25N3O4/c1-2-16-7-9-18(10-8-16)24-21(27)15-29-22(28)17-11-13-26(14-12-17)23-25-19-5-3-4-6-20(19)30-23/h3-10,17H,2,11-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -6.24664	SlogP: 3.78847	Reactive groups: 0

Topological Properties
Globularity: 0.023234	Sterimol/B1: 2.45944	Sterimol/B2: 3.04181	Sterimol/B3: 4.44844
Sterimol/B4: 6.32878	Sterimol/L: 24.4091

Surface and Volume Properties
Accessible surface: 735.188	Positive charged surface: 493.247	Negative charged surface: 241.942	Volume: 391.625
Hydrophobic surface: 585.602	Hydrophilic surface: 149.586

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: no related molecules available.