MMsINC Database Search


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MMsINC code: MMs01122762

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-15(2)16(3)22-21(25)20-14-19(17-10-6-4-7-11-17)23-24(20)18-12-8-5-9-13-18/h4-16H,1-3H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5776 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.29098	SlogP: 4.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0725373	Sterimol/B1: 3.65957	Sterimol/B2: 3.94507	Sterimol/B3: 4.20962
Sterimol/B4: 9.731	Sterimol/L: 15.9556

Surface and Volume Properties
Accessible surface: 623.48	Positive charged surface: 356.85	Negative charged surface: 266.63	Volume: 344.375
Hydrophobic surface: 523.098	Hydrophilic surface: 100.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.