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MMsINC code: MMs00334396

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(Cc1cc(ccc1)C)c1ccc(cc1OC)CNCc1ccncc1

InChI:

InChI=1/C22H24N2O2/c1-17-4-3-5-20(12-17)16-26-21-7-6-19(13-22(21)25-2)15-24-14-18-8-10-23-11-9-18/h3-13,24H,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2556 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.97772	SlogP: 5.06662	Reactive groups: 0

Topological Properties
Globularity: 0.0707659	Sterimol/B1: 3.26506	Sterimol/B2: 5.15079	Sterimol/B3: 5.18424
Sterimol/B4: 5.36236	Sterimol/L: 19.7544

Surface and Volume Properties
Accessible surface: 683.128	Positive charged surface: 486.239	Negative charged surface: 196.89	Volume: 359.875
Hydrophobic surface: 626.844	Hydrophilic surface: 56.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00334397
ASINEX-ZINC04413619