MMsINC Database Search


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MMsINC code: MMs00363452

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)=88.2029 kcal/mol

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

Topological Properties
Globularity: 0.154868	Sterimol/B1: 2.55685	Sterimol/B2: 4.13593	Sterimol/B3: 5.78613
Sterimol/B4: 7.05924	Sterimol/L: 14.53

Surface and Volume Properties
Accessible surface: 551.215	Positive charged surface: 369.948	Negative charged surface: 181.267	Volume: 320.125
Hydrophobic surface: 482.551	Hydrophilic surface: 68.664

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.