MMsINC Database Search


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MMsINC code: MMs02085877

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NC(C)(C)C

InChI:

InChI=1/C20H27N3O2/c1-5-25-16-10-8-15(9-11-16)18-17-7-6-12-22(17)13-14-23(18)19(24)21-20(2,3)4/h6-12,18H,5,13-14H2,1-4H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.303 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.03235	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.150783	Sterimol/B1: 3.78247	Sterimol/B2: 3.83578	Sterimol/B3: 4.60061
Sterimol/B4: 8.8123	Sterimol/L: 15.5506

Surface and Volume Properties
Accessible surface: 620.576	Positive charged surface: 418.695	Negative charged surface: 201.881	Volume: 349.75
Hydrophobic surface: 492.684	Hydrophilic surface: 127.892

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

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.