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MMsINC code: MMs00325452

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)N1CC[NH2+]CC1)C

InChI:

InChI=1/C18H22N6O2/c1-21-14-15(20-17(21)23-10-8-19-9-11-23)22(2)18(26)24(16(14)25)12-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2569 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -2.87677	SlogP: 0.6413	Reactive groups: 0

Topological Properties
Globularity: 0.0876388	Sterimol/B1: 2.82781	Sterimol/B2: 3.11372	Sterimol/B3: 4.83404
Sterimol/B4: 7.73438	Sterimol/L: 15.9851

Surface and Volume Properties
Accessible surface: 601.349	Positive charged surface: 477.905	Negative charged surface: 123.444	Volume: 343.375
Hydrophobic surface: 451.238	Hydrophilic surface: 150.111

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

MMs00325451
ASINEX-ZINC04318041