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MMsINC code: MMs03774538

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

Oc1nc(nc2c1ccc(c2)C(OC)=O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H25N3O3/c1-29-23(28)18-7-8-19-20(14-18)24-21(25-22(19)27)15-26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0527 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.94026	SlogP: 3.84307	Reactive groups: 0

Topological Properties
Globularity: 0.0984455	Sterimol/B1: 2.50102	Sterimol/B2: 4.59302	Sterimol/B3: 6.12944
Sterimol/B4: 7.55045	Sterimol/L: 20.4759

Surface and Volume Properties
Accessible surface: 694.563	Positive charged surface: 479.483	Negative charged surface: 208.827	Volume: 382.375
Hydrophobic surface: 555.955	Hydrophilic surface: 138.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03774539
PUBCHEM-ZINC06505432