MMsINC Database Search


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MMsINC code: MMs00448878

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O(CCCN(Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25NO/c1-4-11-21(12-5-1)19-24(20-22-13-6-2-7-14-22)17-10-18-25-23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.304 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -5.07072	SlogP: 5.6907	Reactive groups: 0

Topological Properties
Globularity: 0.0597688	Sterimol/B1: 2.5017	Sterimol/B2: 3.51853	Sterimol/B3: 3.95077
Sterimol/B4: 9.94387	Sterimol/L: 18.2904

Surface and Volume Properties
Accessible surface: 627.04	Positive charged surface: 379.792	Negative charged surface: 247.248	Volume: 354.75
Hydrophobic surface: 603.533	Hydrophilic surface: 23.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00448879
AURORAFEINCHEMIE-ZINC01726981