MMsINC Database Search


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MMsINC code: MMs00292157

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

OC(CNc1ccccc1C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-8-2-5-11-20(16)23-14-17(25)15-24-21-12-6-3-9-18(21)19-10-4-7-13-22(19)24/h2-13,17,23,25H,14-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0259 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.9642	SlogP: 4.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0930847	Sterimol/B1: 2.06855	Sterimol/B2: 5.92967	Sterimol/B3: 5.98194
Sterimol/B4: 6.60168	Sterimol/L: 16.7767

Surface and Volume Properties
Accessible surface: 603.888	Positive charged surface: 344.476	Negative charged surface: 248.436	Volume: 343
Hydrophobic surface: 569.419	Hydrophilic surface: 34.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.