MMsINC Database Search


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MMsINC code: MMs00820290

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H25N3O/c1-2-6-21(7-3-1)19-27-22-11-9-20(10-12-22)18-25-14-16-26(17-15-25)23-8-4-5-13-24-23/h1-13H,14-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.462 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -3.99832	SlogP: 4.5156	Reactive groups: 0

Topological Properties
Globularity: 0.0468344	Sterimol/B1: 3.3128	Sterimol/B2: 3.91198	Sterimol/B3: 3.92675
Sterimol/B4: 6.69432	Sterimol/L: 20.5329

Surface and Volume Properties
Accessible surface: 671.797	Positive charged surface: 456.367	Negative charged surface: 215.43	Volume: 369.875
Hydrophobic surface: 635.01	Hydrophilic surface: 36.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00820291
CHEMBRIDGE-ZINC04987232