MMsINC Database Search


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MMsINC code: MMs00758296

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1(c2c(cc(cc2)CNc2ccc(cc2)C)c2c1cccc2)CC

InChI:

InChI=1/C22H22N2/c1-3-24-21-7-5-4-6-19(21)20-14-17(10-13-22(20)24)15-23-18-11-8-16(2)9-12-18/h4-14,23H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.908 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.78096	SlogP: 6.26772	Reactive groups: 0

Topological Properties
Globularity: 0.0501885	Sterimol/B1: 2.33039	Sterimol/B2: 2.76143	Sterimol/B3: 4.5381
Sterimol/B4: 8.31455	Sterimol/L: 17.9678

Surface and Volume Properties
Accessible surface: 607.627	Positive charged surface: 364.241	Negative charged surface: 233.514	Volume: 335.75
Hydrophobic surface: 567.112	Hydrophilic surface: 40.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.