MMsINC Database Search


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MMsINC code: MMs00852501

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O/c1-16-14-19-8-4-5-9-21(19)24(16)13-12-23-22(25)20-11-10-17-6-2-3-7-18(17)15-20/h2-11,14-15H,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0145 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.70053	SlogP: 4.79932	Reactive groups: 0

Topological Properties
Globularity: 0.0568856	Sterimol/B1: 2.22266	Sterimol/B2: 3.93683	Sterimol/B3: 4.2751
Sterimol/B4: 8.34846	Sterimol/L: 19.1235

Surface and Volume Properties
Accessible surface: 608.568	Positive charged surface: 330.542	Negative charged surface: 262.311	Volume: 335.875
Hydrophobic surface: 561.407	Hydrophilic surface: 47.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.