MMsINC Database Search


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MMsINC code: MMs00786187

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O(CCCn1c2cc(C)c(cc2nc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-13-20-21(14-17(16)2)24(15-23-20)11-6-12-25-22-10-5-8-18-7-3-4-9-19(18)22/h3-5,7-10,13-15H,6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4548 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -6.5708	SlogP: 5.54184	Reactive groups: 0

Topological Properties
Globularity: 0.0794024	Sterimol/B1: 2.94118	Sterimol/B2: 3.87378	Sterimol/B3: 4.26798
Sterimol/B4: 6.32356	Sterimol/L: 18.47

Surface and Volume Properties
Accessible surface: 630.97	Positive charged surface: 388.814	Negative charged surface: 230.497	Volume: 341
Hydrophobic surface: 599.811	Hydrophilic surface: 31.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.