MMsINC Database Search


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MMsINC code: MMs03154273

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNc1ncc(n1CCOC)-c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-24-13-12-23-18(16-8-4-3-5-9-16)15-22-20(23)21-14-17-10-6-7-11-19(17)25-2/h3-11,15H,12-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1759 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.63741	SlogP: 4.35	Reactive groups: 0

Topological Properties
Globularity: 0.0809748	Sterimol/B1: 2.30531	Sterimol/B2: 3.55618	Sterimol/B3: 4.82582
Sterimol/B4: 8.67602	Sterimol/L: 17.3513

Surface and Volume Properties
Accessible surface: 627.008	Positive charged surface: 453.326	Negative charged surface: 173.682	Volume: 343.25
Hydrophobic surface: 580.741	Hydrophilic surface: 46.267

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.