MMsINC Database Search


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MMsINC code: MMs01854894

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(C)c(cc1)C)-c1cc(ccc1)C)C

InChI:

InChI=1/C23H23N3O2/c1-14-7-6-8-17(11-14)21-20-19(24(4)23(28)25(5)22(20)27)13-26(21)18-10-9-15(2)16(3)12-18/h6-13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2847 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.70395	SlogP: 4.71136	Reactive groups: 0

Topological Properties
Globularity: 0.0801969	Sterimol/B1: 2.48111	Sterimol/B2: 3.2043	Sterimol/B3: 5.19617
Sterimol/B4: 8.92799	Sterimol/L: 15.6108

Surface and Volume Properties
Accessible surface: 625.774	Positive charged surface: 422.512	Negative charged surface: 203.261	Volume: 369.875
Hydrophobic surface: 550.962	Hydrophilic surface: 74.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.