MMsINC Database Search


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MMsINC code: MMs00971612

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C23H23N3O3/c1-4-29-16-11-9-15(10-12-16)14-24-22(27)20-13-18-21(25(20)2)17-7-5-6-8-19(17)26(3)23(18)28/h5-13H,4,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2196 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.78033	SlogP: 4.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0241318	Sterimol/B1: 3.14894	Sterimol/B2: 3.79989	Sterimol/B3: 4.31318
Sterimol/B4: 6.91666	Sterimol/L: 21.1983

Surface and Volume Properties
Accessible surface: 679.28	Positive charged surface: 444.688	Negative charged surface: 234.592	Volume: 377.5
Hydrophobic surface: 555.921	Hydrophilic surface: 123.359

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.