MMsINC Database Search


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MMsINC code: MMs00331484

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

o1cccc1C(=O)NCCc1nc2c(n1CCOc1ccccc1C)cccc2

InChI:

InChI=1/C23H23N3O3/c1-17-7-2-5-10-20(17)29-16-14-26-19-9-4-3-8-18(19)25-22(26)12-13-24-23(27)21-11-6-15-28-21/h2-11,15H,12-14,16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.412 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.26267	SlogP: 4.25559	Reactive groups: 0

Topological Properties
Globularity: 0.137291	Sterimol/B1: 1.98182	Sterimol/B2: 3.08477	Sterimol/B3: 6.73089
Sterimol/B4: 10.4486	Sterimol/L: 17.5647

Surface and Volume Properties
Accessible surface: 698.715	Positive charged surface: 411.267	Negative charged surface: 287.448	Volume: 382
Hydrophobic surface: 617.126	Hydrophilic surface: 81.589

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.