MMsINC Database Search


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MMsINC code: MMs00239769

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n12nc(cc1N=C(C=C2N1CC(CC(C1)C)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H26N4/c1-14-6-5-7-18(9-14)19-11-20-22-17(4)10-21(25(20)23-19)24-12-15(2)8-16(3)13-24/h5-7,9-11,15-16H,8,12-13H2,1-4H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.854 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.19004	SlogP: 4.74082	Reactive groups: 0

Topological Properties
Globularity: 0.0858216	Sterimol/B1: 1.969	Sterimol/B2: 4.08182	Sterimol/B3: 4.42436
Sterimol/B4: 9.78155	Sterimol/L: 15.8934

Surface and Volume Properties
Accessible surface: 628.882	Positive charged surface: 415.144	Negative charged surface: 213.738	Volume: 353
Hydrophobic surface: 548.889	Hydrophilic surface: 79.993

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

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.