MMsINC Database Search


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MMsINC code: MMs02376424

Type: Neutral
Formula: C₂₀H₃₃N₄+

SMILES:

[NH+](CCCC(Nc1c2c(ncc1)cc(N(C)C)cc2)C)(CC)CC

InChI:

InChI=1/C20H32N4/c1-6-24(7-2)14-8-9-16(3)22-19-12-13-21-20-15-17(23(4)5)10-11-18(19)20/h10-13,15-16H,6-9,14H2,1-5H3,(H,21,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3419 kcal/mol

Physical Properties
Molecular Weight: 329.512 g/mol	logS: -2.95596	SlogP: 2.8061	Reactive groups: 0

Topological Properties
Globularity: 0.101416	Sterimol/B1: 2.57862	Sterimol/B2: 5.25309	Sterimol/B3: 5.95731
Sterimol/B4: 6.38626	Sterimol/L: 16.6579

Surface and Volume Properties
Accessible surface: 664.903	Positive charged surface: 536.052	Negative charged surface: 123.736	Volume: 367.125
Hydrophobic surface: 556.683	Hydrophilic surface: 108.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02376425
NCID-ZINC01871586