MMsINC Database Search


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MMsINC code: MMs00291002

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

OC(c1ccccc1)(c1ccccc1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C22H20N2O/c1-2-24-20-16-10-9-15-19(20)23-21(24)22(25,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16,25H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9395 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.16444	SlogP: 4.9183	Reactive groups: 0

Topological Properties
Globularity: 0.313458	Sterimol/B1: 2.01458	Sterimol/B2: 3.4667	Sterimol/B3: 7.3055
Sterimol/B4: 7.63455	Sterimol/L: 12.9951

Surface and Volume Properties
Accessible surface: 573.368	Positive charged surface: 330.559	Negative charged surface: 242.809	Volume: 332.875
Hydrophobic surface: 532.303	Hydrophilic surface: 41.065

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