MMsINC Database Search


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MMsINC code: MMs03289436

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

OC(CC)(c1ccccc1)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C20H22N2O/c1-3-20(23,18-12-8-5-9-13-18)19-14-21-16(2)22(19)15-17-10-6-4-7-11-17/h4-14,23H,3,15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.789 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.86412	SlogP: 4.46362	Reactive groups: 0

Topological Properties
Globularity: 0.196247	Sterimol/B1: 3.45249	Sterimol/B2: 4.14121	Sterimol/B3: 4.77435
Sterimol/B4: 6.26332	Sterimol/L: 12.8054

Surface and Volume Properties
Accessible surface: 493.924	Positive charged surface: 315.092	Negative charged surface: 178.832	Volume: 315.375
Hydrophobic surface: 422.567	Hydrophilic surface: 71.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.