MMsINC Database Search


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MMsINC code: MMs00755594

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O(CC)c1ccc(cc1)C1N(CCN1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-2-26-22-15-13-19(14-16-22)23-24(20-9-5-3-6-10-20)17-18-25(23)21-11-7-4-8-12-21/h3-16,23H,2,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.106 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.2091	SlogP: 5.2062	Reactive groups: 0

Topological Properties
Globularity: 0.152613	Sterimol/B1: 4.05085	Sterimol/B2: 4.594	Sterimol/B3: 4.61061
Sterimol/B4: 7.79162	Sterimol/L: 16.1936

Surface and Volume Properties
Accessible surface: 618.981	Positive charged surface: 391.082	Negative charged surface: 227.899	Volume: 354.25
Hydrophobic surface: 570.381	Hydrophilic surface: 48.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.