MMsINC Database Search


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MMsINC code: MMs01085941

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCCCC2)cc1NCc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H29N3O2/c1-22(2,3)18-9-7-17(8-10-18)16-23-20-15-19(11-12-21(20)25(26)27)24-13-5-4-6-14-24/h7-12,15,23H,4-6,13-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.581 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -6.44061	SlogP: 5.7611	Reactive groups: 0

Topological Properties
Globularity: 0.0423195	Sterimol/B1: 2.88851	Sterimol/B2: 3.11474	Sterimol/B3: 4.15735
Sterimol/B4: 8.41253	Sterimol/L: 18.8438

Surface and Volume Properties
Accessible surface: 653.939	Positive charged surface: 425.689	Negative charged surface: 228.249	Volume: 374.75
Hydrophobic surface: 510.616	Hydrophilic surface: 143.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.