MMsINC Database Search


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MMsINC code: MMs00906506

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NCCc1ccccc1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C22H22N2O/c25-22(23-15-14-16-8-2-1-3-9-16)21-17-10-4-6-12-19(17)24-20-13-7-5-11-18(20)21/h1-4,6,8-10,12H,5,7,11,13-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2883 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.03773	SlogP: 4.08601	Reactive groups: 0

Topological Properties
Globularity: 0.0354676	Sterimol/B1: 3.23996	Sterimol/B2: 3.55761	Sterimol/B3: 5.38092
Sterimol/B4: 6.80566	Sterimol/L: 16.4173

Surface and Volume Properties
Accessible surface: 613.06	Positive charged surface: 379.613	Negative charged surface: 228.438	Volume: 337.5
Hydrophobic surface: 561.63	Hydrophilic surface: 51.43

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.