MMsINC Database Search


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MMsINC code: MMs00908417

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)NCCOC

InChI:

InChI=1/C21H23N3O3/c1-15-21(26)24(14-19(25)22-12-13-27-2)18-11-7-6-10-17(18)20(23-15)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.98 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.43982	SlogP: 2.0217	Reactive groups: 0

Topological Properties
Globularity: 0.242601	Sterimol/B1: 2.21512	Sterimol/B2: 2.47949	Sterimol/B3: 8.83146
Sterimol/B4: 9.00981	Sterimol/L: 15.9701

Surface and Volume Properties
Accessible surface: 644.557	Positive charged surface: 451.397	Negative charged surface: 193.16	Volume: 355.875
Hydrophobic surface: 551.309	Hydrophilic surface: 93.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.