MMsINC Database Search


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MMsINC code: MMs00102633

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1ccccc1CC)c1c2CCCCc2nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0443 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.70791	SlogP: 4.92821	Reactive groups: 0

Topological Properties
Globularity: 0.179349	Sterimol/B1: 2.35008	Sterimol/B2: 5.26447	Sterimol/B3: 6.83882
Sterimol/B4: 6.98273	Sterimol/L: 14.1435

Surface and Volume Properties
Accessible surface: 584.105	Positive charged surface: 360.415	Negative charged surface: 218.74	Volume: 334.875
Hydrophobic surface: 525.428	Hydrophilic surface: 58.677

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.