MMsINC Database Search


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MMsINC code: MMs00319904

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.074 kcal/mol

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

Topological Properties
Globularity: 0.17759	Sterimol/B1: 3.20961	Sterimol/B2: 4.57985	Sterimol/B3: 5.35828
Sterimol/B4: 8.60169	Sterimol/L: 14.6547

Surface and Volume Properties
Accessible surface: 621.796	Positive charged surface: 449.69	Negative charged surface: 136.34	Volume: 378.25
Hydrophobic surface: 476.928	Hydrophilic surface: 144.868

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

MMs00319905
ASINEX-ZINC04230651