MMsINC Database Search


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MMsINC code: MMs00842244

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCCC1)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.808 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.63681	SlogP: 4.70017	Reactive groups: 0

Topological Properties
Globularity: 0.137545	Sterimol/B1: 2.53528	Sterimol/B2: 3.75968	Sterimol/B3: 4.48458
Sterimol/B4: 9.4812	Sterimol/L: 14.6004

Surface and Volume Properties
Accessible surface: 571.168	Positive charged surface: 352.49	Negative charged surface: 214.638	Volume: 337.125
Hydrophobic surface: 515.123	Hydrophilic surface: 56.045

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.