MMsINC Database Search


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MMsINC code: MMs01701750

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.859 kcal/mol

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

Topological Properties
Globularity: 0.079166	Sterimol/B1: 2.31689	Sterimol/B2: 3.33222	Sterimol/B3: 5.55087
Sterimol/B4: 7.66969	Sterimol/L: 16.217

Surface and Volume Properties
Accessible surface: 634.149	Positive charged surface: 431.505	Negative charged surface: 197.925	Volume: 347.125
Hydrophobic surface: 532.012	Hydrophilic surface: 102.137

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.