MMsINC Database Search


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MMsINC code: MMs03263388

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

Nc1ccc(cc1C)C(c1cc(C)c(N)cc1)c1ccccc1

InChI:

InChI=1/C21H22N2/c1-14-12-17(8-10-19(14)22)21(16-6-4-3-5-7-16)18-9-11-20(23)15(2)13-18/h3-13,21H,22-23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.588 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -4.90642	SlogP: 4.64804	Reactive groups: 0

Topological Properties
Globularity: 0.198831	Sterimol/B1: 2.51885	Sterimol/B2: 2.53749	Sterimol/B3: 5.60688
Sterimol/B4: 9.57835	Sterimol/L: 13.517

Surface and Volume Properties
Accessible surface: 566.234	Positive charged surface: 363.015	Negative charged surface: 203.218	Volume: 320.25
Hydrophobic surface: 462.58	Hydrophilic surface: 103.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.