MMsINC Database Search


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MMsINC code: MMs01343905

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1c(cccc1CC)CC)c1ncnc2c1cccc2

InChI:

InChI=1/C20H21N3O2/c1-3-14-8-7-9-15(4-2)19(14)23-18(24)12-25-20-16-10-5-6-11-17(16)21-13-22-20/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6535 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.84387	SlogP: 3.77204	Reactive groups: 0

Topological Properties
Globularity: 0.0881927	Sterimol/B1: 2.49515	Sterimol/B2: 3.95584	Sterimol/B3: 3.97335
Sterimol/B4: 8.93206	Sterimol/L: 16.8026

Surface and Volume Properties
Accessible surface: 609.013	Positive charged surface: 390.574	Negative charged surface: 213.36	Volume: 332.5
Hydrophobic surface: 464.837	Hydrophilic surface: 144.176

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.