MMsINC Database Search


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MMsINC code: MMs01805166

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N3CC(CC(C3)C)C)c3c(n2)cccc3)c1O

InChI:

InChI=1/C22H25N3O2/c1-14-11-15(2)13-25(12-14)22-16-7-4-5-9-18(16)23-21(24-22)17-8-6-10-19(27-3)20(17)26/h4-10,14-15,26H,11-13H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.061 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.90487	SlogP: 4.4933	Reactive groups: 0

Topological Properties
Globularity: 0.111153	Sterimol/B1: 2.3803	Sterimol/B2: 3.3344	Sterimol/B3: 7.3634
Sterimol/B4: 9.35151	Sterimol/L: 16.4037

Surface and Volume Properties
Accessible surface: 639.931	Positive charged surface: 446.997	Negative charged surface: 183.885	Volume: 363.25
Hydrophobic surface: 529.5	Hydrophilic surface: 110.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.