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MMsINC code: MMs00874548

Type: Neutral
Formula: C₁₈H₂₀N₇+

SMILES:

[nH+]1ccn(c1)CCCNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C18H19N7/c1-14-4-2-5-15(10-14)25-18-16(11-23-25)17(21-12-22-18)20-6-3-8-24-9-7-19-13-24/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.872 kcal/mol

Physical Properties
Molecular Weight: 334.407 g/mol	logS: -4.10442	SlogP: 2.50812	Reactive groups: 0

Topological Properties
Globularity: 0.0150601	Sterimol/B1: 2.27267	Sterimol/B2: 3.30155	Sterimol/B3: 3.58238
Sterimol/B4: 7.42376	Sterimol/L: 20.5659

Surface and Volume Properties
Accessible surface: 637.046	Positive charged surface: 498.338	Negative charged surface: 132.229	Volume: 332.75
Hydrophobic surface: 444.809	Hydrophilic surface: 192.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs00874549
CHEMDIV-ZINC02366131