MMsINC Database Search


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MMsINC code: MMs02248914

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

Oc1ccc(O)c(CNCc2ccccc2)c1CNCc1ccccc1

InChI:

InChI=1/C22H24N2O2/c25-21-11-12-22(26)20(16-24-14-18-9-5-2-6-10-18)19(21)15-23-13-17-7-3-1-4-8-17/h1-12,23-26H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.672 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.67778	SlogP: 4.743	Reactive groups: 0

Topological Properties
Globularity: 0.125792	Sterimol/B1: 2.45671	Sterimol/B2: 3.23742	Sterimol/B3: 4.9913
Sterimol/B4: 9.28957	Sterimol/L: 17.3531

Surface and Volume Properties
Accessible surface: 655.981	Positive charged surface: 402.825	Negative charged surface: 253.156	Volume: 358.875
Hydrophobic surface: 534.456	Hydrophilic surface: 121.525

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02248915
NCID-ZINC01594597