MMsINC Database Search


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MMsINC code: MMs00277404

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O1c2cc(ccc2OC1)CNCc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H22N2O2/c1-2-25-20-6-4-3-5-18(20)19-11-16(7-9-21(19)25)13-24-14-17-8-10-22-23(12-17)27-15-26-22/h3-12,24H,2,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8852 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.20618	SlogP: 5.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0981078	Sterimol/B1: 2.40699	Sterimol/B2: 2.74159	Sterimol/B3: 5.97694
Sterimol/B4: 8.35158	Sterimol/L: 18.381

Surface and Volume Properties
Accessible surface: 648.181	Positive charged surface: 415.347	Negative charged surface: 222.963	Volume: 359.875
Hydrophobic surface: 543.599	Hydrophilic surface: 104.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00277405
ASINEX-ZINC02746818