MMsINC Database Search


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MMsINC code: MMs01067568

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H20N2O/c25-22(14-17-8-5-7-16-6-1-2-9-19(16)17)23-13-12-18-15-24-21-11-4-3-10-20(18)21/h1-11,15,24H,12-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.625 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.58963	SlogP: 4.22244	Reactive groups: 0

Topological Properties
Globularity: 0.0627372	Sterimol/B1: 2.39196	Sterimol/B2: 2.88112	Sterimol/B3: 4.77038
Sterimol/B4: 7.15316	Sterimol/L: 17.444

Surface and Volume Properties
Accessible surface: 618.819	Positive charged surface: 362.707	Negative charged surface: 243.201	Volume: 332.125
Hydrophobic surface: 531.812	Hydrophilic surface: 87.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.