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MMsINC code: MMs01694046

Type: Ionized
Formula: C₂₀H₂₃N₆O₂+

SMILES:

o1nc(cc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H22N6O2/c1-15-3-5-16(6-4-15)17-13-19(28-24-17)23-18(27)14-25-9-11-26(12-10-25)20-21-7-2-8-22-20/h2-8,13H,9-12,14H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0983 kcal/mol

Physical Properties
Molecular Weight: 379.444 g/mol	logS: -4.66237	SlogP: 0.78362	Reactive groups: 0

Topological Properties
Globularity: 0.0237826	Sterimol/B1: 2.96057	Sterimol/B2: 3.66778	Sterimol/B3: 4.03921
Sterimol/B4: 4.36503	Sterimol/L: 23.8262

Surface and Volume Properties
Accessible surface: 691.583	Positive charged surface: 493.968	Negative charged surface: 197.616	Volume: 369
Hydrophobic surface: 542.782	Hydrophilic surface: 148.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01694045
ENAMINE-ZINC06654101