MMsINC Database Search


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MMsINC code: MMs00137911

Type: Neutral
Formula: C₂₀H₂₅N₅+2

SMILES:

[nH+]1c2c(n(CC)c1CNc1[nH+]c3c(n1C(C)C)cccc3)cccc2

InChI:

InChI=1/C20H23N5/c1-4-24-17-11-7-5-9-15(17)22-19(24)13-21-20-23-16-10-6-8-12-18(16)25(20)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,21,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0561 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -4.94307	SlogP: 4.0654	Reactive groups: 0

Topological Properties
Globularity: 0.140355	Sterimol/B1: 2.55025	Sterimol/B2: 4.50259	Sterimol/B3: 5.62728
Sterimol/B4: 7.18504	Sterimol/L: 17.5652

Surface and Volume Properties
Accessible surface: 612.151	Positive charged surface: 416.245	Negative charged surface: 195.907	Volume: 350.5
Hydrophobic surface: 470.764	Hydrophilic surface: 141.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
Chiral centers: 0

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

MMs00137912
ASINEX-ZINC00522486