MMsINC Database Search


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MMsINC code: MMs01609853

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O2/c1-27-21-9-5-4-8-20(21)24-12-14-25(15-13-24)22(26)11-10-17-16-23-19-7-3-2-6-18(17)19/h2-9,16,23H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.87 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.57928	SlogP: 3.45787	Reactive groups: 0

Topological Properties
Globularity: 0.0759235	Sterimol/B1: 2.51539	Sterimol/B2: 3.25261	Sterimol/B3: 5.18712
Sterimol/B4: 7.42411	Sterimol/L: 18.4682

Surface and Volume Properties
Accessible surface: 661.826	Positive charged surface: 465.452	Negative charged surface: 191.735	Volume: 365.375
Hydrophobic surface: 567.651	Hydrophilic surface: 94.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.