MMsINC Database Search


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MMsINC code: MMs01686393

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(Cc1ccccc1C(=O)Nc1n(ncc1)C(C)C)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-15(2)23-19(12-13-21-23)22-20(24)18-11-7-6-8-16(18)14-25-17-9-4-3-5-10-17/h3-13,15H,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6681 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.46888	SlogP: 4.6572	Reactive groups: 0

Topological Properties
Globularity: 0.024364	Sterimol/B1: 2.37593	Sterimol/B2: 4.87199	Sterimol/B3: 5.39191
Sterimol/B4: 6.92799	Sterimol/L: 17.4775

Surface and Volume Properties
Accessible surface: 621.722	Positive charged surface: 378.271	Negative charged surface: 243.452	Volume: 337.375
Hydrophobic surface: 549.296	Hydrophilic surface: 72.426

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.