MMsINC Database Search


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MMsINC code: MMs02679522

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NCc1cccnc1)C1CCCCC1

InChI:

InChI=1/C20H23N3O2/c24-19(22-14-15-5-4-12-21-13-15)17-8-10-18(11-9-17)23-20(25)16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1701 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.09738	SlogP: 3.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0352636	Sterimol/B1: 2.45155	Sterimol/B2: 2.92247	Sterimol/B3: 4.93845
Sterimol/B4: 5.64599	Sterimol/L: 20.4013

Surface and Volume Properties
Accessible surface: 624.082	Positive charged surface: 435.793	Negative charged surface: 188.289	Volume: 336.875
Hydrophobic surface: 529.008	Hydrophilic surface: 95.074

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.