MMsINC Database Search


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MMsINC code: MMs01942177

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C20H21N3O2/c1-25-15-9-8-14-12-18(21-17(14)13-15)20(24)22-16-6-2-3-7-19(16)23-10-4-5-11-23/h2-3,6-9,12-13,21H,4-5,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.071 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.32786	SlogP: 4.029	Reactive groups: 0

Topological Properties
Globularity: 0.0322845	Sterimol/B1: 2.91207	Sterimol/B2: 3.62863	Sterimol/B3: 3.89307
Sterimol/B4: 7.24065	Sterimol/L: 17.2378

Surface and Volume Properties
Accessible surface: 605.191	Positive charged surface: 410.484	Negative charged surface: 189.556	Volume: 328.625
Hydrophobic surface: 521.626	Hydrophilic surface: 83.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.