MMsINC Database Search


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MMsINC code: MMs00319901

Type: Neutral
Formula: C₂₀H₂₉N₇+2

SMILES:

[NH+]1(CC[NH+](CC1)C)C(c1cc2c(nccc2)cc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C20H27N7/c1-20(2,3)27-19(22-23-24-27)18(26-12-10-25(4)11-13-26)16-7-8-17-15(14-16)6-5-9-21-17/h5-9,14,18H,10-13H2,1-4H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.519 kcal/mol

Physical Properties
Molecular Weight: 367.501 g/mol	logS: -2.26876	SlogP: -0.1141	Reactive groups: 0

Topological Properties
Globularity: 0.183537	Sterimol/B1: 2.70599	Sterimol/B2: 3.57102	Sterimol/B3: 5.71465
Sterimol/B4: 10.317	Sterimol/L: 14.698

Surface and Volume Properties
Accessible surface: 623.121	Positive charged surface: 452.14	Negative charged surface: 134.921	Volume: 378.5
Hydrophobic surface: 479.931	Hydrophilic surface: 143.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00319902
ASINEX-ZINC04230650