MMsINC Database Search


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MMsINC code: MMs02816893

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1(c2c(cc1C1CCCc3n(c4c(c13)cccc4)C)cccc2)C

InChI:

InChI=1/C22H22N2/c1-23-18-11-5-3-8-15(18)14-21(23)17-10-7-13-20-22(17)16-9-4-6-12-19(16)24(20)2/h3-6,8-9,11-12,14,17H,7,10,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0485 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -4.32344	SlogP: 5.85657	Reactive groups: 0

Topological Properties
Globularity: 0.15022	Sterimol/B1: 2.10946	Sterimol/B2: 3.68817	Sterimol/B3: 5.88658
Sterimol/B4: 8.03323	Sterimol/L: 14.673

Surface and Volume Properties
Accessible surface: 555.859	Positive charged surface: 382.149	Negative charged surface: 167.31	Volume: 329.625
Hydrophobic surface: 551.03	Hydrophilic surface: 4.8290000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.