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MMsINC code: MMs03266330

Type: Ionized
Formula: C₁₈H₂₃N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2[nH]cnc12)C(Cc1ccccc1)C

InChI:

InChI=1/C18H22N6/c1-14(11-15-5-3-2-4-6-15)23-7-9-24(10-8-23)18-16-17(20-12-19-16)21-13-22-18/h2-6,12-14H,7-11H2,1H3,(H,19,20,21,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9075 kcal/mol

Physical Properties
Molecular Weight: 323.424 g/mol	logS: -3.88953	SlogP: 0.68897	Reactive groups: 0

Topological Properties
Globularity: 0.191949	Sterimol/B1: 2.2972	Sterimol/B2: 3.23805	Sterimol/B3: 5.36833
Sterimol/B4: 8.72122	Sterimol/L: 13.9648

Surface and Volume Properties
Accessible surface: 569.174	Positive charged surface: 446.824	Negative charged surface: 122.35	Volume: 329.75
Hydrophobic surface: 432.242	Hydrophilic surface: 136.932

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03266329
PUBCHEM-ZINC05425059