MMsINC Database Search


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MMsINC code: MMs00235783

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C22H25N3O2/c1-3-27-18-7-5-17(6-8-18)22(26)25-12-10-16(11-13-25)21-23-19-9-4-15(2)14-20(19)24-21/h4-9,14,16H,3,10-13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7187 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.78436	SlogP: 4.28982	Reactive groups: 0

Topological Properties
Globularity: 0.0414619	Sterimol/B1: 2.21728	Sterimol/B2: 3.4552	Sterimol/B3: 4.31824
Sterimol/B4: 7.70357	Sterimol/L: 21.0517

Surface and Volume Properties
Accessible surface: 667.122	Positive charged surface: 442.971	Negative charged surface: 224.151	Volume: 362.5
Hydrophobic surface: 565.841	Hydrophilic surface: 101.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.