MMsINC Database Search


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MMsINC code: MMs01270216

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H23N3O2/c25-21(10-5-16-15-22-20-4-2-1-3-19(16)20)23-17-6-8-18(9-7-17)24-11-13-26-14-12-24/h1-4,6-9,15,22H,5,10-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.284 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.80705	SlogP: 3.57577	Reactive groups: 0

Topological Properties
Globularity: 0.0288982	Sterimol/B1: 2.50725	Sterimol/B2: 2.63234	Sterimol/B3: 4.13499
Sterimol/B4: 6.39444	Sterimol/L: 20.2606

Surface and Volume Properties
Accessible surface: 638.475	Positive charged surface: 434.644	Negative charged surface: 199.111	Volume: 346
Hydrophobic surface: 524.248	Hydrophilic surface: 114.227

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.