MMsINC Database Search


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MMsINC code: MMs02696033

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1C(C)C

InChI:

InChI=1/C20H21N3O2/c1-14(2)16-7-4-6-10-19(16)25-13-20(24)23-22-12-15-11-21-18-9-5-3-8-17(15)18/h3-12,14,21H,13H2,1-2H3,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.377 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.09578	SlogP: 3.8204	Reactive groups: 0

Topological Properties
Globularity: 0.0179309	Sterimol/B1: 2.37308	Sterimol/B2: 2.73297	Sterimol/B3: 4.87609
Sterimol/B4: 7.34975	Sterimol/L: 18.5389

Surface and Volume Properties
Accessible surface: 640.733	Positive charged surface: 387.3	Negative charged surface: 247.897	Volume: 336.5
Hydrophobic surface: 470.642	Hydrophilic surface: 170.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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.