MMsINC Database Search


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MMsINC code: MMs00598234

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)Nc2ccc(cc2)Cc2ccncc2)cc1

InChI:

InChI=1/C21H21N3O2/c1-2-26-20-9-7-19(8-10-20)24-21(25)23-18-5-3-16(4-6-18)15-17-11-13-22-14-12-17/h3-14H,2,15H2,1H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.51 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.48788	SlogP: 4.71507	Reactive groups: 0

Topological Properties
Globularity: 0.0361687	Sterimol/B1: 3.08249	Sterimol/B2: 3.62568	Sterimol/B3: 3.75323
Sterimol/B4: 6.02527	Sterimol/L: 21.3504

Surface and Volume Properties
Accessible surface: 646.591	Positive charged surface: 443.769	Negative charged surface: 202.822	Volume: 344.375
Hydrophobic surface: 539.888	Hydrophilic surface: 106.703

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.