MMsINC Database Search


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MMsINC code: MMs01178112

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ncccc1)CC(C)C)c1nccc2c1cccc2

InChI:

InChI=1/C20H21N3O/c1-15(2)13-23(14-17-8-5-6-11-21-17)20(24)19-18-9-4-3-7-16(18)10-12-22-19/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.637 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.59111	SlogP: 4.1946	Reactive groups: 0

Topological Properties
Globularity: 0.160309	Sterimol/B1: 3.16838	Sterimol/B2: 3.89923	Sterimol/B3: 4.447
Sterimol/B4: 8.28564	Sterimol/L: 14.2143

Surface and Volume Properties
Accessible surface: 545.391	Positive charged surface: 372.43	Negative charged surface: 167.843	Volume: 324.75
Hydrophobic surface: 467.386	Hydrophilic surface: 78.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.