MMsINC Database Search


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MMsINC code: MMs00092190

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C1CCCCC1)-c1ccccc1)C

InChI:

InChI=1/C20H23N3O2/c1-21-16-13-23(15-11-7-4-8-12-15)18(14-9-5-3-6-10-14)17(16)19(24)22(2)20(21)25/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5001 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.92947	SlogP: 4.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0948981	Sterimol/B1: 1.969	Sterimol/B2: 3.53568	Sterimol/B3: 3.78506
Sterimol/B4: 10.7786	Sterimol/L: 14.7089

Surface and Volume Properties
Accessible surface: 575.517	Positive charged surface: 418.642	Negative charged surface: 156.874	Volume: 331.75
Hydrophobic surface: 506.058	Hydrophilic surface: 69.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.