MMsINC Database Search


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MMsINC code: MMs00502728

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c(n(c1)C)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-14-8-9-17(10-15(14)2)25-13-20(24)22-21-11-16-12-23(3)19-7-5-4-6-18(16)19/h4-12H,13H2,1-3H3,(H,22,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.727 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.74672	SlogP: 3.68344	Reactive groups: 0

Topological Properties
Globularity: 0.00416438	Sterimol/B1: 2.51199	Sterimol/B2: 2.5156	Sterimol/B3: 3.54742
Sterimol/B4: 6.01153	Sterimol/L: 20.3024

Surface and Volume Properties
Accessible surface: 644.93	Positive charged surface: 401.316	Negative charged surface: 238.874	Volume: 338.125
Hydrophobic surface: 534.897	Hydrophilic surface: 110.033

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.