MMsINC Database Search


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MMsINC code: MMs01437857

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc2c(nc(cc2NCC(=O)Nc2cccc(C)c2C)C)cc1

InChI:

InChI=1/C21H23N3O2/c1-13-6-5-7-18(15(13)3)24-21(25)12-22-20-10-14(2)23-19-9-8-16(26-4)11-17(19)20/h5-11H,12H2,1-4H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.169 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.76447	SlogP: 4.21926	Reactive groups: 0

Topological Properties
Globularity: 0.0165334	Sterimol/B1: 2.4123	Sterimol/B2: 3.49766	Sterimol/B3: 6.10688
Sterimol/B4: 6.70665	Sterimol/L: 17.7945

Surface and Volume Properties
Accessible surface: 641.313	Positive charged surface: 422.498	Negative charged surface: 213.704	Volume: 348.375
Hydrophobic surface: 570.46	Hydrophilic surface: 70.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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.