MMsINC Database Search


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MMsINC code: MMs03153761

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(CC)c1ccccc1CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O/c1-4-24-19-8-6-5-7-17(19)13-21-20-22-14-18(23(20)3)16-11-9-15(2)10-12-16/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.321 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.2959	SlogP: 5.03192	Reactive groups: 0

Topological Properties
Globularity: 0.0766298	Sterimol/B1: 2.34063	Sterimol/B2: 3.81784	Sterimol/B3: 4.38604
Sterimol/B4: 8.60692	Sterimol/L: 18.2398

Surface and Volume Properties
Accessible surface: 626.745	Positive charged surface: 429.472	Negative charged surface: 197.274	Volume: 334.25
Hydrophobic surface: 561.514	Hydrophilic surface: 65.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.