MMsINC Database Search


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MMsINC code: MMs00391110

Type: Neutral
Formula: C₂₁H₂₈N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)C(c1ccccc1)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C21H26N6/c1-2-25-13-15-26(16-14-25)20(19-11-7-4-8-12-19)21-22-23-24-27(21)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.242 kcal/mol

Physical Properties
Molecular Weight: 364.497 g/mol	logS: -2.7937	SlogP: -0.024	Reactive groups: 0

Topological Properties
Globularity: 0.204202	Sterimol/B1: 4.46452	Sterimol/B2: 5.44389	Sterimol/B3: 5.68603
Sterimol/B4: 7.07116	Sterimol/L: 14.8744

Surface and Volume Properties
Accessible surface: 619.368	Positive charged surface: 413.766	Negative charged surface: 172.7	Volume: 380.875
Hydrophobic surface: 524.647	Hydrophilic surface: 94.721

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

MMs00391112
ASINEX-ZINC04873244