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MMsINC code: MMs00254394

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1)CCC

InChI:

InChI=1/C18H26N4O/c1-3-7-18(23)19-14-8-9-16-15(12-14)20-17(21(16)2)13-22-10-5-4-6-11-22/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0339 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.05806	SlogP: 2.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0389035	Sterimol/B1: 3.50335	Sterimol/B2: 3.61792	Sterimol/B3: 3.85723
Sterimol/B4: 8.077	Sterimol/L: 17.4335

Surface and Volume Properties
Accessible surface: 626.562	Positive charged surface: 491.557	Negative charged surface: 135.006	Volume: 328.625
Hydrophobic surface: 530.642	Hydrophilic surface: 95.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00254393
ASINEX-ZINC01428973