MMsINC Database Search


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MMsINC code: MMs00363451

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N1c2c(cc(cc2)C)C(Nc2ccc(cc2)C)C(C)C1CC

InChI:

InChI=1/C20H26N2/c1-5-18-15(4)20(21-16-9-6-13(2)7-10-16)17-12-14(3)8-11-19(17)22-18/h6-12,15,18,20-22H,5H2,1-4H3/t15-,18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5636 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -4.7749	SlogP: 5.39234	Reactive groups: 0

Topological Properties
Globularity: 0.191237	Sterimol/B1: 2.38736	Sterimol/B2: 2.47727	Sterimol/B3: 6.48505
Sterimol/B4: 8.69971	Sterimol/L: 15.038

Surface and Volume Properties
Accessible surface: 564.094	Positive charged surface: 369.404	Negative charged surface: 194.691	Volume: 320
Hydrophobic surface: 499.874	Hydrophilic surface: 64.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.