MMsINC Database Search


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MMsINC code: MMs02011164

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O=C(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H23N3O3/c1-15-21(19-5-3-4-6-20(19)24-15)22(28)23(29)26-13-11-25(12-14-26)18-9-7-17(8-10-18)16(2)27/h3-10,24H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.009 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.54252	SlogP: 3.21042	Reactive groups: 0

Topological Properties
Globularity: 0.0303087	Sterimol/B1: 2.03256	Sterimol/B2: 3.41604	Sterimol/B3: 4.43878
Sterimol/B4: 8.38924	Sterimol/L: 19.3859

Surface and Volume Properties
Accessible surface: 648.17	Positive charged surface: 376.908	Negative charged surface: 265.005	Volume: 375.625
Hydrophobic surface: 508.943	Hydrophilic surface: 139.227

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.